REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zt4_1_C DATA FIRST_RESID 4 DATA SEQUENCE PQRLFPLRCL QISSFANSSW TRTDGLAWLG ELQTHSWSND SDTVRSLKPW DATA SEQUENCE SQGTFSDQQW ETLQHIFRVY RSSFTRDVKE FAKMLRLSYP LELQVSAGcE DATA SEQUENCE VHPGNASNNF FHVAFQGKDI LSFQGTSWEP TQEAPLWVNL AIQVLNQDKW DATA SEQUENCE TRETVQWLLN GTcPQFVSGL LESGKSELKK QVKPKAWLSR GPSPGPGRLL DATA SEQUENCE LVcHVSGFYP KPVWVKWMRG EQEQQGTQPG DILPNADETW YLRATLDVVA DATA SEQUENCE GEAAGLScRV KHSSLEGQDI VLYWGGSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.304 177.300 0.006 0.000 1.155 4 P CA 0.000 63.108 63.100 0.013 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 Q N 0.092 119.909 119.800 0.029 0.000 1.982 5 Q HA 0.179 4.519 4.340 -0.000 0.000 0.208 5 Q C 0.122 176.182 176.000 0.100 0.000 0.751 5 Q CA -0.343 55.472 55.803 0.019 0.000 0.914 5 Q CB 1.202 29.942 28.738 0.004 0.000 1.207 5 Q HN -0.014 nan 8.270 nan 0.000 0.433 6 R N 1.404 122.005 120.500 0.168 0.000 3.220 6 R HA 0.363 4.703 4.340 -0.000 0.000 0.324 6 R C -0.645 175.932 176.300 0.461 0.000 1.283 6 R CA -0.079 56.254 56.100 0.388 0.000 1.387 6 R CB -0.101 30.320 30.300 0.201 0.000 1.413 6 R HN 0.114 nan 8.270 nan 0.000 0.610 7 L N 1.449 122.819 121.223 0.246 0.000 2.295 7 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 7 L C -0.184 176.738 176.870 0.086 0.000 1.079 7 L CA -0.194 54.745 54.840 0.164 0.000 0.830 7 L CB 0.114 42.183 42.059 0.016 0.000 1.200 7 L HN 0.086 nan 8.230 nan 0.000 0.438 8 F N 3.913 123.901 119.950 0.063 0.000 2.739 8 F HA 0.316 4.843 4.527 0.000 0.000 0.345 8 F C -1.844 174.009 175.800 0.088 0.000 1.373 8 F CA -2.149 55.898 58.000 0.077 0.000 1.160 8 F CB 0.082 39.115 39.000 0.056 0.000 1.137 8 F HN 0.305 nan 8.300 nan 0.000 0.524 9 P HA 0.192 nan 4.420 nan 0.000 0.274 9 P C -0.832 176.610 177.300 0.237 0.000 1.256 9 P CA -0.360 62.864 63.100 0.207 0.000 0.795 9 P CB 2.193 34.023 31.700 0.217 0.000 1.038 10 L N 1.657 123.032 121.223 0.254 0.000 2.313 10 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 10 L C -0.301 176.778 176.870 0.348 0.000 1.013 10 L CA -0.503 54.502 54.840 0.275 0.000 0.816 10 L CB 0.938 43.125 42.059 0.213 0.000 1.236 10 L HN 0.268 nan 8.230 nan 0.000 0.419 11 R N 4.353 125.096 120.500 0.406 0.000 2.439 11 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 11 R C -1.273 175.276 176.300 0.415 0.000 0.955 11 R CA -0.477 55.899 56.100 0.461 0.000 0.853 11 R CB 1.351 31.911 30.300 0.433 0.000 1.171 11 R HN 0.630 nan 8.270 nan 0.000 0.449 12 C N 4.821 124.318 119.300 0.328 0.000 2.255 12 C HA 0.486 4.946 4.460 -0.000 0.000 0.326 12 C C -0.583 174.600 174.990 0.321 0.000 1.258 12 C CA -0.873 58.354 59.018 0.349 0.000 1.676 12 C CB -0.232 27.682 27.740 0.290 0.000 2.314 12 C HN 0.536 nan 8.230 nan 0.000 0.509 13 L N 3.502 124.892 121.223 0.278 0.000 2.325 13 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 13 L C 0.008 176.876 176.870 -0.004 0.000 1.023 13 L CA 0.238 55.169 54.840 0.151 0.000 0.811 13 L CB 1.063 43.215 42.059 0.155 0.000 1.249 13 L HN 0.668 nan 8.230 nan 0.000 0.431 14 Q N 3.159 122.999 119.800 0.066 0.000 2.304 14 Q HA 0.611 4.951 4.340 -0.000 0.000 0.270 14 Q C -1.622 174.381 176.000 0.005 0.000 1.035 14 Q CA -0.457 55.378 55.803 0.054 0.000 0.781 14 Q CB 1.936 30.819 28.738 0.241 0.000 1.261 14 Q HN 0.610 nan 8.270 nan 0.000 0.444 15 I N 2.515 123.051 120.570 -0.058 0.000 2.382 15 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 15 I C -0.581 175.528 176.117 -0.012 0.000 1.007 15 I CA -0.435 60.852 61.300 -0.021 0.000 1.142 15 I CB 1.957 39.921 38.000 -0.060 0.000 1.289 15 I HN 0.407 nan 8.210 nan 0.000 0.453 16 S N 3.727 119.473 115.700 0.076 0.000 2.478 16 S HA 0.429 4.899 4.470 -0.000 0.000 0.312 16 S C -0.315 174.342 174.600 0.095 0.000 1.094 16 S CA -0.478 57.762 58.200 0.067 0.000 1.081 16 S CB 1.695 65.104 63.200 0.348 0.000 1.007 16 S HN 0.553 nan 8.310 nan 0.000 0.475 17 S N 3.104 118.729 115.700 -0.126 0.000 2.718 17 S HA 0.519 4.989 4.470 -0.000 0.000 0.294 17 S C -1.208 173.282 174.600 -0.184 0.000 1.157 17 S CA -0.582 57.582 58.200 -0.059 0.000 1.121 17 S CB -0.184 62.934 63.200 -0.136 0.000 1.015 17 S HN 0.483 nan 8.310 nan 0.000 0.479 18 F N 3.085 123.043 119.950 0.014 0.000 2.404 18 F HA 0.410 4.937 4.527 -0.000 0.000 0.359 18 F C 1.308 177.169 175.800 0.102 0.000 1.134 18 F CA -0.944 57.110 58.000 0.090 0.000 1.160 18 F CB 0.512 39.678 39.000 0.276 0.000 1.186 18 F HN 0.673 nan 8.300 nan 0.000 0.526 19 A N 3.442 126.290 122.820 0.046 0.000 1.930 19 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 19 A C 0.629 178.343 177.584 0.217 0.000 1.175 19 A CA 1.706 53.774 52.037 0.051 0.000 0.627 19 A CB -0.617 18.325 19.000 -0.096 0.000 0.815 19 A HN 0.852 nan 8.150 nan 0.000 0.443 20 N N -4.084 114.735 118.700 0.197 0.000 3.308 20 N HA 0.170 4.910 4.740 -0.000 0.000 0.276 20 N C 0.282 175.463 175.510 -0.549 0.000 1.533 20 N CA 0.094 53.089 53.050 -0.092 0.000 0.878 20 N CB 0.102 38.581 38.487 -0.013 0.000 1.566 20 N HN -0.023 nan 8.380 nan 0.000 0.546 21 S N -1.309 113.826 115.700 -0.941 0.000 2.493 21 S HA -0.120 4.350 4.470 -0.000 0.000 0.243 21 S C 0.783 175.272 174.600 -0.186 0.000 0.991 21 S CA 1.477 59.241 58.200 -0.728 0.000 0.957 21 S CB -0.706 62.216 63.200 -0.465 0.000 0.756 21 S HN 0.496 nan 8.310 nan 0.000 0.521 22 S N -0.725 114.936 115.700 -0.065 0.000 2.620 22 S HA 0.204 4.674 4.470 -0.000 0.000 0.234 22 S C -0.010 174.703 174.600 0.188 0.000 1.064 22 S CA -0.441 57.797 58.200 0.062 0.000 0.920 22 S CB -0.330 62.900 63.200 0.051 0.000 0.826 22 S HN 0.695 nan 8.310 nan 0.000 0.557 23 W N 4.948 126.242 121.300 -0.011 0.000 2.416 23 W HA 0.525 5.185 4.660 0.000 0.000 0.318 23 W C -1.040 175.478 176.519 -0.001 0.000 1.150 23 W CA -0.592 56.752 57.345 -0.001 0.000 1.392 23 W CB -0.498 28.961 29.460 -0.001 0.000 1.311 23 W HN -0.074 nan 8.180 nan 0.000 0.436 24 T N 7.169 121.738 114.554 0.026 0.000 2.829 24 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 24 T C -0.480 174.036 174.700 -0.307 0.000 0.999 24 T CA -0.884 61.030 62.100 -0.310 0.000 0.983 24 T CB 1.333 70.019 68.868 -0.303 0.000 0.968 24 T HN 0.361 nan 8.240 nan 0.000 0.446 25 R N 0.371 120.600 120.500 -0.451 0.000 2.521 25 R HA 0.535 4.875 4.340 -0.000 0.000 0.295 25 R C -0.880 175.285 176.300 -0.225 0.000 1.183 25 R CA -0.842 55.101 56.100 -0.261 0.000 0.957 25 R CB 0.562 30.687 30.300 -0.291 0.000 1.171 25 R HN 0.638 nan 8.270 nan 0.000 0.494 26 T N -0.284 114.191 114.554 -0.132 0.000 2.779 26 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 26 T C -0.787 173.908 174.700 -0.008 0.000 0.987 26 T CA -0.555 61.501 62.100 -0.074 0.000 0.966 26 T CB 1.377 70.226 68.868 -0.031 0.000 0.933 26 T HN 0.585 nan 8.240 nan 0.000 0.442 27 D N 1.714 122.051 120.400 -0.105 0.000 2.457 27 D HA 0.728 5.368 4.640 -0.000 0.000 0.240 27 D C 0.183 176.059 176.300 -0.708 0.000 1.041 27 D CA -0.503 53.332 54.000 -0.275 0.000 0.861 27 D CB 1.873 42.542 40.800 -0.219 0.000 1.394 27 D HN 0.873 nan 8.370 nan 0.000 0.473 28 G N -0.155 107.599 108.800 -1.743 0.000 3.015 28 G HA2 0.866 4.826 3.960 -0.000 0.000 0.281 28 G HA3 0.866 4.826 3.960 -0.000 0.000 0.281 28 G C -1.443 172.397 174.900 -1.767 0.000 1.386 28 G CA -1.002 42.492 45.100 -2.677 0.000 0.959 28 G HN 0.679 nan 8.290 nan 0.000 0.522 29 L N -3.592 116.833 121.223 -1.331 0.000 2.789 29 L HA 0.811 5.151 4.340 -0.000 0.000 0.254 29 L C -0.778 176.031 176.870 -0.101 0.000 0.952 29 L CA -1.252 53.329 54.840 -0.432 0.000 0.942 29 L CB 1.233 43.041 42.059 -0.418 0.000 1.502 29 L HN 1.080 nan 8.230 nan 0.000 0.425 30 A N 1.005 123.837 122.820 0.020 0.000 2.356 30 A HA 0.924 5.244 4.320 -0.000 0.000 0.323 30 A C -2.019 175.534 177.584 -0.051 0.000 1.119 30 A CA -0.410 51.726 52.037 0.165 0.000 0.790 30 A CB 1.095 20.293 19.000 0.330 0.000 1.273 30 A HN 0.714 nan 8.150 nan 0.000 0.452 31 W N 1.099 122.524 121.300 0.209 0.000 2.683 31 W HA 0.550 5.210 4.660 -0.000 0.000 0.329 31 W C -0.763 175.864 176.519 0.182 0.000 1.037 31 W CA -0.351 57.094 57.345 0.167 0.000 1.232 31 W CB 1.927 31.459 29.460 0.122 0.000 1.390 31 W HN 0.536 nan 8.180 nan 0.000 0.465 32 L N 4.742 126.204 121.223 0.399 0.000 2.280 32 L HA 0.817 5.157 4.340 -0.000 0.000 0.287 32 L C 0.782 177.807 176.870 0.259 0.000 1.023 32 L CA 0.855 55.892 54.840 0.328 0.000 0.819 32 L CB 0.392 42.665 42.059 0.357 0.000 1.212 32 L HN 0.789 nan 8.230 nan 0.000 0.420 33 G N 4.543 113.421 108.800 0.130 0.000 2.629 33 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.313 33 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.313 33 G C 0.549 175.471 174.900 0.036 0.000 1.217 33 G CA 0.713 45.750 45.100 -0.105 0.000 0.994 33 G HN 0.894 nan 8.290 nan 0.000 0.549 34 E N 0.178 120.392 120.200 0.023 0.000 2.474 34 E HA 0.412 4.762 4.350 -0.000 0.000 0.194 34 E C 0.870 177.717 176.600 0.412 0.000 1.041 34 E CA -0.118 56.391 56.400 0.182 0.000 0.874 34 E CB 0.153 29.956 29.700 0.172 0.000 0.914 34 E HN 0.474 nan 8.360 nan 0.000 0.498 35 L N 2.330 123.800 121.223 0.413 0.000 2.282 35 L HA 0.248 4.588 4.340 -0.000 0.000 0.288 35 L C 0.053 177.094 176.870 0.286 0.000 1.033 35 L CA -0.784 54.293 54.840 0.396 0.000 0.807 35 L CB 1.566 43.850 42.059 0.374 0.000 1.209 35 L HN 0.092 nan 8.230 nan 0.000 0.423 36 Q N 1.527 121.285 119.800 -0.071 0.000 2.281 36 Q HA 0.033 4.373 4.340 -0.000 0.000 0.267 36 Q C 0.822 176.613 176.000 -0.347 0.000 1.053 36 Q CA 0.081 55.469 55.803 -0.692 0.000 0.905 36 Q CB 0.991 29.079 28.738 -1.083 0.000 1.195 36 Q HN 0.820 nan 8.270 nan 0.000 0.398 37 T N 0.267 114.671 114.554 -0.251 0.000 3.040 37 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 37 T C -0.013 174.342 174.700 -0.575 0.000 1.064 37 T CA 0.413 62.288 62.100 -0.376 0.000 1.110 37 T CB 0.133 68.873 68.868 -0.213 0.000 0.921 37 T HN 0.651 nan 8.240 nan 0.000 0.480 38 H N 0.255 119.241 119.070 -0.141 0.000 2.946 38 H HA 0.776 5.332 4.556 -0.000 0.000 0.365 38 H C -1.186 174.091 175.328 -0.085 0.000 1.197 38 H CA -0.815 55.208 56.048 -0.041 0.000 1.131 38 H CB 2.097 31.926 29.762 0.112 0.000 1.849 38 H HN 0.188 nan 8.280 nan 0.000 0.555 39 S N 1.123 116.901 115.700 0.130 0.000 2.614 39 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 39 S C -2.193 172.512 174.600 0.175 0.000 1.161 39 S CA -0.861 57.357 58.200 0.029 0.000 0.969 39 S CB 0.261 63.425 63.200 -0.060 0.000 1.059 39 S HN 0.679 nan 8.310 nan 0.000 0.482 40 W N 3.858 125.126 121.300 -0.053 0.000 2.499 40 W HA 0.762 5.422 4.660 -0.000 0.000 0.320 40 W C -0.560 175.943 176.519 -0.026 0.000 1.010 40 W CA -0.740 56.574 57.345 -0.052 0.000 1.267 40 W CB 0.551 29.958 29.460 -0.088 0.000 1.316 40 W HN 0.548 nan 8.180 nan 0.000 0.431 41 S N 1.976 117.754 115.700 0.131 0.000 2.672 41 S HA 0.244 4.714 4.470 -0.000 0.000 0.276 41 S C 0.795 175.468 174.600 0.121 0.000 1.207 41 S CA -0.304 57.928 58.200 0.052 0.000 1.002 41 S CB 0.719 63.939 63.200 0.034 0.000 0.998 41 S HN 0.683 nan 8.310 nan 0.000 0.542 42 N N 0.326 119.077 118.700 0.085 0.000 2.276 42 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 42 N C 0.111 175.673 175.510 0.086 0.000 1.127 42 N CA -0.114 52.998 53.050 0.104 0.000 0.834 42 N CB 0.157 38.692 38.487 0.081 0.000 1.014 42 N HN 0.618 nan 8.380 nan 0.000 0.491 43 D N -1.800 118.643 120.400 0.073 0.000 2.431 43 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 43 D C -0.366 175.964 176.300 0.049 0.000 1.130 43 D CA -0.237 53.799 54.000 0.059 0.000 0.834 43 D CB 0.305 41.136 40.800 0.051 0.000 0.985 43 D HN 0.145 nan 8.370 nan 0.000 0.504 44 S N 0.135 115.870 115.700 0.058 0.000 2.542 44 S HA 0.290 4.760 4.470 -0.000 0.000 0.293 44 S C -0.556 174.072 174.600 0.047 0.000 1.089 44 S CA -0.556 57.673 58.200 0.048 0.000 0.961 44 S CB 1.882 65.114 63.200 0.054 0.000 1.062 44 S HN -0.184 nan 8.310 nan 0.000 0.483 45 D N 1.821 122.234 120.400 0.022 0.000 2.325 45 D HA 0.201 4.841 4.640 -0.000 0.000 0.225 45 D C 0.329 176.622 176.300 -0.012 0.000 1.096 45 D CA 0.505 54.506 54.000 0.002 0.000 0.844 45 D CB 0.565 41.348 40.800 -0.027 0.000 0.925 45 D HN 0.492 nan 8.370 nan 0.000 0.513 46 T N -1.801 112.756 114.554 0.005 0.000 2.900 46 T HA 0.393 4.743 4.350 -0.000 0.000 0.303 46 T C -0.971 173.726 174.700 -0.004 0.000 1.142 46 T CA -0.731 61.356 62.100 -0.022 0.000 1.007 46 T CB 1.570 70.436 68.868 -0.003 0.000 1.156 46 T HN -0.287 nan 8.240 nan 0.000 0.490 47 V N 4.661 124.524 119.914 -0.086 0.000 2.427 47 V HA 0.408 4.528 4.120 -0.000 0.000 0.268 47 V C 1.005 177.162 176.094 0.105 0.000 1.046 47 V CA -0.514 61.764 62.300 -0.037 0.000 0.970 47 V CB 0.584 32.201 31.823 -0.344 0.000 1.001 47 V HN 0.779 nan 8.190 nan 0.000 0.476 48 R N 3.451 124.029 120.500 0.130 0.000 2.296 48 R HA 0.220 4.560 4.340 -0.000 0.000 0.323 48 R C 0.106 176.461 176.300 0.092 0.000 1.067 48 R CA -0.112 56.050 56.100 0.103 0.000 0.946 48 R CB 0.502 30.832 30.300 0.049 0.000 0.991 48 R HN 0.738 nan 8.270 nan 0.000 0.448 49 S N 4.712 120.457 115.700 0.076 0.000 2.531 49 S HA 0.120 4.590 4.470 -0.000 0.000 0.279 49 S C 1.224 175.704 174.600 -0.199 0.000 1.305 49 S CA -0.350 57.793 58.200 -0.094 0.000 1.058 49 S CB 0.775 63.919 63.200 -0.094 0.000 0.899 49 S HN 0.583 nan 8.310 nan 0.000 0.493 50 L N 1.919 122.933 121.223 -0.347 0.000 2.616 50 L HA 0.281 4.620 4.340 -0.000 0.000 0.229 50 L C 0.370 177.014 176.870 -0.376 0.000 1.110 50 L CA 0.366 55.025 54.840 -0.302 0.000 0.884 50 L CB -0.001 41.880 42.059 -0.297 0.000 1.115 50 L HN 0.350 nan 8.230 nan 0.000 0.481 51 K N -0.554 119.507 120.400 -0.565 0.000 2.435 51 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 51 K C -2.119 174.112 176.600 -0.615 0.000 0.954 51 K CA -1.968 53.879 56.287 -0.734 0.000 0.820 51 K CB 1.635 33.194 32.500 -1.569 0.000 1.292 51 K HN -0.451 nan 8.250 nan 0.000 0.436 52 P HA -0.095 nan 4.420 nan 0.000 0.221 52 P C 0.359 177.608 177.300 -0.085 0.000 1.145 52 P CA 1.180 64.205 63.100 -0.125 0.000 0.795 52 P CB 0.138 31.882 31.700 0.072 0.000 0.775 53 W N -2.923 118.323 121.300 -0.090 0.000 3.223 53 W HA 0.436 5.096 4.660 0.000 0.000 0.389 53 W C 0.112 176.560 176.519 -0.119 0.000 1.118 53 W CA -0.232 57.055 57.345 -0.097 0.000 1.902 53 W CB -1.427 27.989 29.460 -0.073 0.000 1.094 53 W HN -0.163 nan 8.180 nan 0.000 0.666 54 S N 1.170 116.580 115.700 -0.484 0.000 2.727 54 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 54 S C 1.430 175.928 174.600 -0.170 0.000 0.963 54 S CA 0.906 58.818 58.200 -0.480 0.000 0.950 54 S CB -0.217 62.538 63.200 -0.742 0.000 0.779 54 S HN 0.401 nan 8.310 nan 0.000 0.532 55 Q N -0.049 119.615 119.800 -0.227 0.000 2.189 55 Q HA 0.294 4.634 4.340 -0.000 0.000 0.223 55 Q C 1.243 177.241 176.000 -0.003 0.000 0.828 55 Q CA 0.226 55.750 55.803 -0.466 0.000 0.967 55 Q CB 0.332 28.689 28.738 -0.636 0.000 1.139 55 Q HN 0.504 nan 8.270 nan 0.000 0.497 56 G N 0.588 109.431 108.800 0.072 0.000 2.614 56 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.303 56 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.303 56 G C 0.419 175.317 174.900 -0.004 0.000 1.270 56 G CA 0.687 45.791 45.100 0.006 0.000 0.988 56 G HN 0.352 nan 8.290 nan 0.000 0.551 57 T N 1.448 115.956 114.554 -0.078 0.000 3.235 57 T HA 0.404 4.754 4.350 -0.000 0.000 0.251 57 T C 0.607 175.327 174.700 0.034 0.000 1.060 57 T CA 0.062 62.133 62.100 -0.049 0.000 0.949 57 T CB -0.273 68.543 68.868 -0.086 0.000 1.020 57 T HN 0.313 nan 8.240 nan 0.000 0.564 58 F N 2.786 122.813 119.950 0.129 0.000 2.384 58 F HA 0.328 4.855 4.527 -0.000 0.000 0.338 58 F C 1.294 177.144 175.800 0.083 0.000 1.103 58 F CA -1.188 56.901 58.000 0.147 0.000 1.157 58 F CB 0.843 39.995 39.000 0.253 0.000 1.167 58 F HN 0.078 nan 8.300 nan 0.000 0.529 59 S N 1.156 117.065 115.700 0.348 0.000 2.652 59 S HA 0.129 4.599 4.470 -0.000 0.000 0.270 59 S C 0.526 175.243 174.600 0.194 0.000 1.243 59 S CA -0.906 57.411 58.200 0.195 0.000 0.999 59 S CB 1.323 64.615 63.200 0.154 0.000 0.973 59 S HN 0.583 nan 8.310 nan 0.000 0.544 60 D N 1.289 121.772 120.400 0.139 0.000 2.133 60 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 60 D C 2.305 178.708 176.300 0.172 0.000 0.997 60 D CA 1.919 56.019 54.000 0.167 0.000 0.840 60 D CB -0.370 40.497 40.800 0.112 0.000 0.947 60 D HN 0.752 nan 8.370 nan 0.000 0.452 61 Q N 0.813 120.676 119.800 0.105 0.000 2.014 61 Q HA -0.232 4.108 4.340 -0.000 0.000 0.207 61 Q C 2.147 178.162 176.000 0.025 0.000 0.993 61 Q CA 1.304 57.138 55.803 0.051 0.000 0.850 61 Q CB -0.846 27.914 28.738 0.035 0.000 0.916 61 Q HN 0.432 nan 8.270 nan 0.000 0.417 62 Q N -0.097 119.729 119.800 0.044 0.000 2.135 62 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 62 Q C 1.852 177.776 176.000 -0.127 0.000 0.981 62 Q CA 1.417 57.181 55.803 -0.065 0.000 0.856 62 Q CB -0.303 28.406 28.738 -0.049 0.000 0.902 62 Q HN 0.507 nan 8.270 nan 0.000 0.425 63 W N 1.473 122.644 121.300 -0.215 0.000 2.381 63 W HA -0.178 4.482 4.660 -0.000 0.000 0.301 63 W C 1.903 178.346 176.519 -0.127 0.000 1.205 63 W CA 1.189 58.423 57.345 -0.185 0.000 1.285 63 W CB 0.100 29.540 29.460 -0.034 0.000 1.133 63 W HN 0.250 nan 8.180 nan 0.000 0.521 64 E N -0.278 119.934 120.200 0.019 0.000 2.085 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 64 E C 1.841 178.300 176.600 -0.235 0.000 0.994 64 E CA 2.166 58.514 56.400 -0.086 0.000 0.801 64 E CB -0.220 29.443 29.700 -0.062 0.000 0.743 64 E HN 0.114 nan 8.360 nan 0.000 0.453 65 T N 2.018 116.420 114.554 -0.254 0.000 2.701 65 T HA -0.155 4.195 4.350 -0.000 0.000 0.263 65 T C 1.998 176.574 174.700 -0.208 0.000 1.040 65 T CA 1.240 63.180 62.100 -0.267 0.000 1.147 65 T CB -0.405 68.348 68.868 -0.191 0.000 0.865 65 T HN 0.217 nan 8.240 nan 0.000 0.426 66 L N 0.953 121.989 121.223 -0.311 0.000 2.043 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 66 L C 2.674 179.383 176.870 -0.268 0.000 1.075 66 L CA 1.738 56.373 54.840 -0.343 0.000 0.752 66 L CB -0.371 41.314 42.059 -0.623 0.000 0.891 66 L HN 0.164 nan 8.230 nan 0.000 0.432 67 Q N -0.572 118.983 119.800 -0.407 0.000 2.152 67 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 67 Q C 2.001 178.006 176.000 0.008 0.000 0.985 67 Q CA 2.122 57.759 55.803 -0.277 0.000 0.863 67 Q CB -0.245 28.336 28.738 -0.262 0.000 0.904 67 Q HN 0.648 nan 8.270 nan 0.000 0.422 68 H N -1.139 117.855 119.070 -0.128 0.000 2.495 68 H HA 0.077 4.633 4.556 0.000 0.000 0.287 68 H C 1.581 176.886 175.328 -0.039 0.000 1.033 68 H CA 1.162 57.171 56.048 -0.064 0.000 1.307 68 H CB 0.054 29.783 29.762 -0.054 0.000 1.401 68 H HN 0.293 nan 8.280 nan 0.000 0.555 69 I N -1.042 119.570 120.570 0.071 0.000 2.333 69 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 69 I C 1.498 177.603 176.117 -0.020 0.000 1.106 69 I CA 0.737 62.044 61.300 0.011 0.000 1.411 69 I CB -0.234 37.733 38.000 -0.056 0.000 1.082 69 I HN 0.089 nan 8.210 nan 0.000 0.420 70 F N 1.648 121.506 119.950 -0.153 0.000 2.202 70 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 70 F C 2.629 178.396 175.800 -0.054 0.000 1.082 70 F CA 1.307 59.214 58.000 -0.156 0.000 1.313 70 F CB -0.443 38.346 39.000 -0.352 0.000 1.024 70 F HN -0.039 nan 8.300 nan 0.000 0.495 71 R N -0.001 120.560 120.500 0.101 0.000 2.097 71 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 71 R C 2.156 178.485 176.300 0.049 0.000 1.135 71 R CA 2.011 58.138 56.100 0.046 0.000 0.934 71 R CB -1.440 28.851 30.300 -0.014 0.000 0.846 71 R HN 0.218 nan 8.270 nan 0.000 0.431 72 V N 0.700 120.646 119.914 0.052 0.000 2.295 72 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 72 V C 2.203 178.357 176.094 0.100 0.000 1.049 72 V CA 1.939 64.278 62.300 0.064 0.000 1.024 72 V CB -0.943 30.921 31.823 0.068 0.000 0.648 72 V HN 0.262 nan 8.190 nan 0.000 0.447 73 Y N 1.694 121.991 120.300 -0.004 0.000 2.053 73 Y HA -0.329 4.221 4.550 0.000 0.000 0.277 73 Y C 2.837 178.807 175.900 0.117 0.000 1.159 73 Y CA 2.437 60.553 58.100 0.027 0.000 1.125 73 Y CB -0.566 37.809 38.460 -0.142 0.000 0.969 73 Y HN 0.073 nan 8.280 nan 0.000 0.492 74 R N -0.317 120.109 120.500 -0.122 0.000 2.117 74 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 74 R C 2.661 178.946 176.300 -0.024 0.000 1.143 74 R CA 1.773 57.794 56.100 -0.132 0.000 0.968 74 R CB -0.673 29.649 30.300 0.037 0.000 0.863 74 R HN 0.456 nan 8.270 nan 0.000 0.444 75 S N -0.918 114.790 115.700 0.013 0.000 2.387 75 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 75 S C 1.754 176.386 174.600 0.054 0.000 1.026 75 S CA 1.479 59.704 58.200 0.042 0.000 0.972 75 S CB 0.012 63.233 63.200 0.035 0.000 0.814 75 S HN 0.431 nan 8.310 nan 0.000 0.477 76 S N 0.437 116.165 115.700 0.047 0.000 2.425 76 S HA 0.140 4.610 4.470 -0.000 0.000 0.225 76 S C 1.298 175.943 174.600 0.075 0.000 1.024 76 S CA 0.531 58.770 58.200 0.064 0.000 0.951 76 S CB -0.454 62.804 63.200 0.098 0.000 0.796 76 S HN 0.653 nan 8.310 nan 0.000 0.498 77 F N 3.248 123.112 119.950 -0.143 0.000 2.075 77 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 77 F C 2.759 178.618 175.800 0.099 0.000 1.113 77 F CA 1.998 59.934 58.000 -0.108 0.000 1.218 77 F CB -0.974 37.758 39.000 -0.448 0.000 0.984 77 F HN 0.295 nan 8.300 nan 0.000 0.472 78 T N -1.248 113.513 114.554 0.345 0.000 2.833 78 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 78 T C 2.069 176.928 174.700 0.264 0.000 1.054 78 T CA 1.419 63.782 62.100 0.439 0.000 1.135 78 T CB -0.628 68.428 68.868 0.314 0.000 0.869 78 T HN 0.370 nan 8.240 nan 0.000 0.466 79 R N 1.067 121.645 120.500 0.129 0.000 2.115 79 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 79 R C 2.096 178.389 176.300 -0.011 0.000 1.111 79 R CA 1.569 57.706 56.100 0.062 0.000 0.976 79 R CB -0.261 30.058 30.300 0.031 0.000 0.870 79 R HN 0.463 nan 8.270 nan 0.000 0.445 80 D N -0.006 120.366 120.400 -0.046 0.000 2.137 80 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 80 D C 1.981 178.248 176.300 -0.056 0.000 0.970 80 D CA 0.799 54.730 54.000 -0.116 0.000 0.837 80 D CB -0.215 40.554 40.800 -0.053 0.000 0.981 80 D HN -0.055 nan 8.370 nan 0.000 0.475 81 V N 1.675 121.508 119.914 -0.134 0.000 2.343 81 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 81 V C 2.320 178.297 176.094 -0.195 0.000 1.051 81 V CA 1.430 63.581 62.300 -0.249 0.000 1.036 81 V CB -0.366 31.071 31.823 -0.643 0.000 0.654 81 V HN 0.190 nan 8.190 nan 0.000 0.451 82 K N -0.290 120.073 120.400 -0.061 0.000 2.103 82 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 82 K C 2.078 178.675 176.600 -0.004 0.000 1.048 82 K CA 1.303 57.622 56.287 0.053 0.000 0.930 82 K CB -0.251 32.327 32.500 0.129 0.000 0.716 82 K HN 0.476 nan 8.250 nan 0.000 0.444 83 E N -0.200 119.952 120.200 -0.081 0.000 2.170 83 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 83 E C 1.958 178.453 176.600 -0.175 0.000 0.981 83 E CA 0.435 56.747 56.400 -0.147 0.000 0.830 83 E CB -0.049 29.511 29.700 -0.233 0.000 0.775 83 E HN 0.275 nan 8.360 nan 0.000 0.470 84 F N 0.988 120.845 119.950 -0.155 0.000 2.186 84 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 84 F C 2.389 178.041 175.800 -0.247 0.000 1.090 84 F CA 0.830 58.719 58.000 -0.184 0.000 1.307 84 F CB 0.044 38.911 39.000 -0.222 0.000 1.019 84 F HN 0.013 nan 8.300 nan 0.000 0.489 85 A N -0.602 122.161 122.820 -0.096 0.000 2.066 85 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 85 A C 2.087 179.608 177.584 -0.106 0.000 1.157 85 A CA 1.337 53.241 52.037 -0.222 0.000 0.670 85 A CB -0.458 18.368 19.000 -0.290 0.000 0.804 85 A HN 0.339 nan 8.150 nan 0.000 0.453 86 K N -0.370 120.001 120.400 -0.047 0.000 2.211 86 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 86 K C 2.034 178.610 176.600 -0.041 0.000 1.052 86 K CA 1.111 57.383 56.287 -0.025 0.000 0.973 86 K CB -0.142 32.348 32.500 -0.016 0.000 0.766 86 K HN 0.637 nan 8.250 nan 0.000 0.466 87 M N -0.901 118.671 119.600 -0.047 0.000 2.476 87 M HA 0.099 4.579 4.480 -0.000 0.000 0.262 87 M C 0.971 177.262 176.300 -0.015 0.000 1.111 87 M CA 1.187 56.470 55.300 -0.028 0.000 1.127 87 M CB 0.193 32.775 32.600 -0.031 0.000 1.376 87 M HN -0.064 nan 8.290 nan 0.000 0.465 88 L N 0.293 121.492 121.223 -0.041 0.000 2.585 88 L HA 0.330 4.670 4.340 -0.000 0.000 0.226 88 L C 0.228 177.011 176.870 -0.145 0.000 1.113 88 L CA -0.265 54.537 54.840 -0.064 0.000 0.876 88 L CB 0.034 42.035 42.059 -0.097 0.000 1.072 88 L HN 0.355 nan 8.230 nan 0.000 0.468 89 R N 0.628 121.043 120.500 -0.141 0.000 3.184 89 R HA -0.127 4.213 4.340 -0.000 0.000 0.257 89 R C -0.920 175.243 176.300 -0.227 0.000 0.999 89 R CA 0.254 56.273 56.100 -0.134 0.000 0.670 89 R CB -2.487 27.765 30.300 -0.080 0.000 1.197 89 R HN 0.245 nan 8.270 nan 0.000 0.419 90 L N 1.109 122.136 121.223 -0.327 0.000 2.275 90 L HA 0.289 4.629 4.340 -0.000 0.000 0.288 90 L C 1.059 177.754 176.870 -0.291 0.000 1.046 90 L CA -0.442 54.137 54.840 -0.435 0.000 0.805 90 L CB 1.802 43.437 42.059 -0.706 0.000 1.193 90 L HN 0.239 nan 8.230 nan 0.000 0.426 91 S N 1.868 117.458 115.700 -0.184 0.000 2.523 91 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 91 S C -0.444 174.096 174.600 -0.100 0.000 1.281 91 S CA -0.659 57.503 58.200 -0.064 0.000 1.050 91 S CB 0.286 63.483 63.200 -0.006 0.000 0.937 91 S HN 0.286 nan 8.310 nan 0.000 0.492 92 Y N 2.947 123.248 120.300 0.001 0.000 2.326 92 Y HA 0.384 4.934 4.550 -0.000 0.000 0.333 92 Y C -1.264 174.657 175.900 0.035 0.000 1.240 92 Y CA -1.628 56.491 58.100 0.031 0.000 1.365 92 Y CB 0.164 38.655 38.460 0.052 0.000 1.289 92 Y HN 0.571 nan 8.280 nan 0.000 0.548 93 P HA 0.241 nan 4.420 nan 0.000 0.275 93 P C -1.285 176.035 177.300 0.035 0.000 1.228 93 P CA -0.077 63.123 63.100 0.167 0.000 0.786 93 P CB 1.126 32.892 31.700 0.110 0.000 0.927 94 L N 1.618 122.873 121.223 0.054 0.000 2.381 94 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 94 L C 0.291 177.267 176.870 0.176 0.000 0.988 94 L CA -0.601 54.245 54.840 0.010 0.000 0.824 94 L CB 2.187 44.134 42.059 -0.187 0.000 1.263 94 L HN 0.451 nan 8.230 nan 0.000 0.410 95 E N 3.833 124.051 120.200 0.030 0.000 2.158 95 E HA 0.651 5.001 4.350 -0.000 0.000 0.271 95 E C -1.584 175.097 176.600 0.135 0.000 0.911 95 E CA -0.510 55.952 56.400 0.103 0.000 0.767 95 E CB 1.728 31.422 29.700 -0.010 0.000 1.120 95 E HN 0.477 nan 8.360 nan 0.000 0.405 96 L N 3.377 124.788 121.223 0.314 0.000 2.354 96 L HA 0.494 4.834 4.340 -0.000 0.000 0.269 96 L C -0.609 176.430 176.870 0.282 0.000 1.005 96 L CA -0.724 54.340 54.840 0.373 0.000 0.819 96 L CB 2.157 44.565 42.059 0.581 0.000 1.311 96 L HN 0.584 nan 8.230 nan 0.000 0.423 97 Q N 1.418 121.367 119.800 0.247 0.000 2.347 97 Q HA 0.643 4.983 4.340 -0.000 0.000 0.271 97 Q C -1.599 174.517 176.000 0.194 0.000 1.064 97 Q CA -0.626 55.280 55.803 0.173 0.000 0.800 97 Q CB 3.435 32.246 28.738 0.122 0.000 1.304 97 Q HN 0.296 nan 8.270 nan 0.000 0.438 98 V N 1.067 121.064 119.914 0.139 0.000 2.604 98 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 98 V C -0.719 175.410 176.094 0.058 0.000 1.043 98 V CA -0.602 61.754 62.300 0.093 0.000 0.888 98 V CB 2.028 33.867 31.823 0.027 0.000 0.995 98 V HN 0.698 nan 8.190 nan 0.000 0.429 99 S N 2.833 118.559 115.700 0.044 0.000 2.664 99 S HA 0.794 5.264 4.470 -0.000 0.000 0.262 99 S C -0.338 174.328 174.600 0.111 0.000 1.229 99 S CA -0.008 58.288 58.200 0.160 0.000 1.151 99 S CB 0.634 63.999 63.200 0.276 0.000 1.054 99 S HN 1.134 nan 8.310 nan 0.000 0.483 100 A N 2.855 125.623 122.820 -0.087 0.000 2.350 100 A HA 1.079 5.399 4.320 -0.000 0.000 0.318 100 A C 0.504 177.808 177.584 -0.465 0.000 1.132 100 A CA -0.219 51.599 52.037 -0.365 0.000 0.811 100 A CB 1.361 20.006 19.000 -0.591 0.000 1.313 100 A HN 1.453 nan 8.150 nan 0.000 0.454 101 G N -1.786 106.407 108.800 -1.012 0.000 2.351 101 G HA2 0.567 4.527 3.960 -0.000 0.000 0.279 101 G HA3 0.567 4.527 3.960 -0.000 0.000 0.279 101 G C -0.663 173.708 174.900 -0.882 0.000 1.297 101 G CA 0.427 45.006 45.100 -0.868 0.000 0.886 101 G HN 2.628 nan 8.290 nan 0.000 0.493 102 c N -1.645 116.760 118.600 -0.324 0.000 3.303 102 c HA 0.866 5.436 4.570 -0.000 0.000 0.340 102 c C -1.101 173.033 174.090 0.073 0.000 1.274 102 c CA -0.800 55.480 56.329 -0.082 0.000 1.234 102 c CB 1.333 43.785 42.510 -0.097 0.000 1.532 102 c HN 1.181 nan 8.230 nan 0.000 0.483 103 E N 1.285 121.506 120.200 0.034 0.000 2.199 103 E HA 0.621 4.971 4.350 -0.000 0.000 0.265 103 E C -1.075 175.357 176.600 -0.279 0.000 0.882 103 E CA -0.447 55.923 56.400 -0.051 0.000 0.759 103 E CB 2.126 31.807 29.700 -0.031 0.000 1.148 103 E HN 0.688 nan 8.360 nan 0.000 0.412 104 V N 5.115 124.920 119.914 -0.181 0.000 2.583 104 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 104 V C 0.066 176.031 176.094 -0.215 0.000 1.051 104 V CA -0.217 61.974 62.300 -0.181 0.000 1.010 104 V CB 0.883 32.665 31.823 -0.069 0.000 0.988 104 V HN 0.647 nan 8.190 nan 0.000 0.478 105 H N 3.610 122.701 119.070 0.035 0.000 2.651 105 H HA 0.400 4.956 4.556 -0.000 0.000 0.353 105 H C -2.278 173.055 175.328 0.008 0.000 1.178 105 H CA -2.410 53.654 56.048 0.027 0.000 1.224 105 H CB 0.993 30.775 29.762 0.032 0.000 1.702 105 H HN 0.376 nan 8.280 nan 0.000 0.550 106 P HA -0.120 nan 4.420 nan 0.000 0.245 106 P C 1.034 178.365 177.300 0.051 0.000 1.123 106 P CA 1.809 64.947 63.100 0.064 0.000 0.853 106 P CB -0.284 31.439 31.700 0.038 0.000 0.786 107 G N 3.952 112.770 108.800 0.030 0.000 4.861 107 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.226 107 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.226 107 G C 1.337 176.254 174.900 0.027 0.000 1.350 107 G CA 0.790 45.902 45.100 0.020 0.000 1.018 107 G HN 0.458 nan 8.290 nan 0.000 0.712 108 N N 1.877 120.600 118.700 0.039 0.000 2.187 108 N HA 0.445 5.185 4.740 -0.000 0.000 0.191 108 N C 1.543 177.084 175.510 0.051 0.000 1.057 108 N CA 1.208 54.282 53.050 0.040 0.000 0.913 108 N CB -1.086 37.424 38.487 0.037 0.000 1.089 108 N HN 1.092 nan 8.380 nan 0.000 0.472 109 A N 0.142 123.005 122.820 0.072 0.000 2.267 109 A HA 0.554 4.874 4.320 -0.000 0.000 0.271 109 A C 0.383 178.028 177.584 0.101 0.000 1.131 109 A CA 0.103 52.191 52.037 0.084 0.000 0.818 109 A CB -0.001 19.055 19.000 0.093 0.000 1.118 109 A HN 0.566 nan 8.150 nan 0.000 0.501 110 S N -0.391 115.357 115.700 0.080 0.000 2.596 110 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 110 S C -1.370 173.266 174.600 0.059 0.000 1.155 110 S CA -0.797 57.402 58.200 -0.003 0.000 0.827 110 S CB 1.456 64.624 63.200 -0.053 0.000 1.130 110 S HN 1.209 nan 8.310 nan 0.000 0.467 111 N N 0.376 119.098 118.700 0.036 0.000 2.269 111 N HA 0.620 5.360 4.740 -0.000 0.000 0.304 111 N C -1.257 174.325 175.510 0.121 0.000 1.072 111 N CA -0.631 52.497 53.050 0.129 0.000 0.802 111 N CB 1.097 39.721 38.487 0.229 0.000 1.348 111 N HN 0.906 nan 8.380 nan 0.000 0.484 112 N N -0.775 118.002 118.700 0.127 0.000 2.629 112 N HA 0.782 5.522 4.740 -0.000 0.000 0.279 112 N C -1.343 174.261 175.510 0.156 0.000 1.344 112 N CA -0.818 52.252 53.050 0.033 0.000 0.789 112 N CB 1.472 39.904 38.487 -0.091 0.000 1.508 112 N HN 0.548 nan 8.380 nan 0.000 0.516 113 F N -3.593 116.393 119.950 0.060 0.000 2.668 113 F HA 0.730 5.257 4.527 -0.000 0.000 0.309 113 F C -1.792 174.012 175.800 0.007 0.000 1.117 113 F CA -1.452 56.545 58.000 -0.005 0.000 0.951 113 F CB 1.603 40.608 39.000 0.008 0.000 1.323 113 F HN 0.510 nan 8.300 nan 0.000 0.451 114 F N 2.727 122.585 119.950 -0.154 0.000 3.152 114 F HA 0.430 4.957 4.527 -0.000 0.000 0.367 114 F C -1.708 174.070 175.800 -0.038 0.000 1.272 114 F CA -0.210 57.778 58.000 -0.020 0.000 1.172 114 F CB 0.746 39.787 39.000 0.067 0.000 1.552 114 F HN 0.632 nan 8.300 nan 0.000 0.616 115 H N 5.335 124.676 119.070 0.451 0.000 2.547 115 H HA 0.553 5.109 4.556 -0.000 0.000 0.342 115 H C -0.773 174.743 175.328 0.313 0.000 1.048 115 H CA -0.686 55.603 56.048 0.402 0.000 1.204 115 H CB 2.166 32.090 29.762 0.270 0.000 1.493 115 H HN 0.472 nan 8.280 nan 0.000 0.511 116 V N 0.819 121.016 119.914 0.472 0.000 2.547 116 V HA 0.924 5.044 4.120 -0.000 0.000 0.299 116 V C -0.253 176.015 176.094 0.290 0.000 1.040 116 V CA -0.705 61.814 62.300 0.365 0.000 0.913 116 V CB 1.365 33.420 31.823 0.387 0.000 0.992 116 V HN 0.889 nan 8.190 nan 0.000 0.449 117 A N 5.129 128.107 122.820 0.263 0.000 2.356 117 A HA 0.822 5.142 4.320 -0.000 0.000 0.310 117 A C -1.202 176.547 177.584 0.275 0.000 1.075 117 A CA -0.474 51.697 52.037 0.225 0.000 0.746 117 A CB 1.252 20.343 19.000 0.151 0.000 1.221 117 A HN 1.279 nan 8.150 nan 0.000 0.443 118 F N 2.483 122.507 119.950 0.124 0.000 2.436 118 F HA 0.454 4.981 4.527 -0.000 0.000 0.340 118 F C 0.713 176.580 175.800 0.113 0.000 1.113 118 F CA -0.273 57.814 58.000 0.144 0.000 1.022 118 F CB 1.316 40.448 39.000 0.219 0.000 1.128 118 F HN 0.716 nan 8.300 nan 0.000 0.466 119 Q N 4.133 123.553 119.800 -0.633 0.000 2.461 119 Q HA -0.221 4.119 4.340 -0.000 0.000 0.273 119 Q C 1.081 176.986 176.000 -0.159 0.000 1.163 119 Q CA 1.312 56.842 55.803 -0.455 0.000 0.929 119 Q CB -2.094 26.327 28.738 -0.527 0.000 1.334 119 Q HN 1.516 nan 8.270 nan 0.000 0.499 120 G N -0.805 107.950 108.800 -0.075 0.000 2.176 120 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 120 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 120 G C -0.040 174.865 174.900 0.007 0.000 0.979 120 G CA 0.531 45.617 45.100 -0.023 0.000 0.641 120 G HN 0.412 nan 8.290 nan 0.000 0.530 121 K N 0.796 121.216 120.400 0.034 0.000 2.427 121 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 121 K C -1.136 175.517 176.600 0.088 0.000 0.931 121 K CA -1.115 55.203 56.287 0.051 0.000 0.793 121 K CB 1.966 34.494 32.500 0.047 0.000 1.211 121 K HN 0.062 nan 8.250 nan 0.000 0.426 122 D N 1.667 122.106 120.400 0.066 0.000 2.474 122 D HA -0.018 4.622 4.640 -0.000 0.000 0.232 122 D C 1.042 177.392 176.300 0.082 0.000 1.177 122 D CA 0.508 54.560 54.000 0.087 0.000 0.876 122 D CB 0.497 41.325 40.800 0.047 0.000 1.208 122 D HN 0.686 nan 8.370 nan 0.000 0.464 123 I N -2.539 118.086 120.570 0.091 0.000 5.061 123 I HA 0.276 4.446 4.170 -0.000 0.000 0.336 123 I C -0.536 175.585 176.117 0.007 0.000 1.247 123 I CA -0.459 60.844 61.300 0.006 0.000 1.418 123 I CB 0.171 38.152 38.000 -0.032 0.000 1.467 123 I HN 0.308 nan 8.210 nan 0.000 0.510 124 L N 0.252 121.541 121.223 0.109 0.000 2.838 124 L HA 0.949 5.289 4.340 -0.000 0.000 0.266 124 L C -1.019 176.057 176.870 0.343 0.000 1.040 124 L CA -0.106 54.834 54.840 0.167 0.000 0.906 124 L CB 1.745 43.855 42.059 0.085 0.000 1.501 124 L HN 0.236 nan 8.230 nan 0.000 0.407 125 S N -0.371 115.589 115.700 0.433 0.000 2.587 125 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 125 S C -1.387 173.531 174.600 0.530 0.000 1.154 125 S CA -0.590 57.948 58.200 0.563 0.000 0.824 125 S CB 1.045 64.581 63.200 0.560 0.000 1.118 125 S HN 0.962 nan 8.310 nan 0.000 0.462 126 F N 1.905 121.998 119.950 0.239 0.000 2.368 126 F HA 0.605 5.132 4.527 -0.000 0.000 0.362 126 F C 0.163 175.896 175.800 -0.111 0.000 1.137 126 F CA 0.025 57.904 58.000 -0.203 0.000 1.161 126 F CB 0.819 39.443 39.000 -0.627 0.000 1.265 126 F HN 0.688 nan 8.300 nan 0.000 0.530 127 Q N 4.227 123.778 119.800 -0.415 0.000 2.368 127 Q HA 0.536 4.876 4.340 -0.000 0.000 0.263 127 Q C 0.603 176.337 176.000 -0.444 0.000 1.009 127 Q CA 0.471 56.110 55.803 -0.272 0.000 0.818 127 Q CB 1.452 30.128 28.738 -0.105 0.000 1.239 127 Q HN 0.939 nan 8.270 nan 0.000 0.464 128 G N 2.372 110.966 108.800 -0.342 0.000 5.452 128 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.310 128 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.310 128 G C 0.656 175.315 174.900 -0.401 0.000 1.392 128 G CA 1.238 46.165 45.100 -0.290 0.000 0.942 128 G HN 1.066 nan 8.290 nan 0.000 0.776 129 T N -3.275 110.905 114.554 -0.622 0.000 3.270 129 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 129 T C 0.448 174.728 174.700 -0.701 0.000 0.857 129 T CA 1.246 63.037 62.100 -0.516 0.000 0.849 129 T CB 0.209 68.966 68.868 -0.185 0.000 1.241 129 T HN 1.445 nan 8.240 nan 0.000 0.663 130 S N 0.060 115.285 115.700 -0.792 0.000 2.638 130 S HA 0.703 5.173 4.470 -0.000 0.000 0.302 130 S C -1.400 172.835 174.600 -0.608 0.000 1.096 130 S CA -1.048 56.830 58.200 -0.536 0.000 0.953 130 S CB 1.008 64.075 63.200 -0.222 0.000 1.107 130 S HN 0.419 nan 8.310 nan 0.000 0.503 131 W N 1.773 123.006 121.300 -0.111 0.000 2.311 131 W HA 0.394 5.054 4.660 0.000 0.000 0.310 131 W C 0.307 176.793 176.519 -0.055 0.000 1.274 131 W CA -0.273 57.053 57.345 -0.033 0.000 1.215 131 W CB 0.538 30.028 29.460 0.050 0.000 1.227 131 W HN 0.397 nan 8.180 nan 0.000 0.523 132 E N 5.402 125.715 120.200 0.189 0.000 2.171 132 E HA 0.330 4.680 4.350 -0.000 0.000 0.271 132 E C -2.143 174.530 176.600 0.122 0.000 0.916 132 E CA -1.969 54.491 56.400 0.101 0.000 0.774 132 E CB 1.505 31.229 29.700 0.039 0.000 1.128 132 E HN 0.101 nan 8.360 nan 0.000 0.403 133 P HA 0.150 nan 4.420 nan 0.000 0.289 133 P C -0.203 177.110 177.300 0.021 0.000 1.299 133 P CA -0.372 62.737 63.100 0.015 0.000 0.766 133 P CB 0.702 32.376 31.700 -0.042 0.000 1.226 134 T N 1.124 115.672 114.554 -0.010 0.000 2.922 134 T HA 0.087 4.437 4.350 -0.000 0.000 0.285 134 T C 1.586 176.271 174.700 -0.025 0.000 1.005 134 T CA -0.454 61.644 62.100 -0.003 0.000 1.061 134 T CB 0.615 69.478 68.868 -0.008 0.000 1.007 134 T HN 0.335 nan 8.240 nan 0.000 0.502 135 Q N 1.996 121.787 119.800 -0.015 0.000 1.998 135 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 135 Q C 2.190 178.169 176.000 -0.033 0.000 1.002 135 Q CA 2.108 57.899 55.803 -0.020 0.000 0.858 135 Q CB -0.528 28.202 28.738 -0.013 0.000 0.932 135 Q HN 0.949 nan 8.270 nan 0.000 0.416 136 E N 1.143 121.324 120.200 -0.032 0.000 2.204 136 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 136 E C 0.494 177.053 176.600 -0.067 0.000 0.989 136 E CA 0.450 56.826 56.400 -0.039 0.000 0.824 136 E CB -0.340 29.345 29.700 -0.025 0.000 0.756 136 E HN 0.243 nan 8.360 nan 0.000 0.477 137 A N 3.010 125.776 122.820 -0.090 0.000 2.587 137 A HA -0.089 4.231 4.320 -0.000 0.000 0.243 137 A C -1.977 175.472 177.584 -0.226 0.000 0.998 137 A CA -0.355 51.580 52.037 -0.171 0.000 0.872 137 A CB -0.467 18.418 19.000 -0.192 0.000 0.859 137 A HN 0.174 nan 8.150 nan 0.000 0.458 138 P HA 0.071 nan 4.420 nan 0.000 0.271 138 P C 1.297 178.354 177.300 -0.405 0.000 1.244 138 P CA -0.635 62.250 63.100 -0.358 0.000 0.793 138 P CB 0.341 31.747 31.700 -0.490 0.000 0.984 139 L N 2.104 123.194 121.223 -0.223 0.000 1.976 139 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 139 L C 1.992 178.787 176.870 -0.125 0.000 1.071 139 L CA 1.676 56.445 54.840 -0.120 0.000 0.746 139 L CB -2.161 39.899 42.059 0.002 0.000 0.890 139 L HN 0.610 nan 8.230 nan 0.000 0.432 140 W N -0.596 120.659 121.300 -0.076 0.000 2.359 140 W HA -0.152 4.508 4.660 0.000 0.000 0.275 140 W C 1.671 178.104 176.519 -0.142 0.000 1.217 140 W CA 1.219 58.502 57.345 -0.104 0.000 1.196 140 W CB -1.439 27.939 29.460 -0.137 0.000 1.129 140 W HN 0.102 nan 8.180 nan 0.000 0.566 141 V N 2.694 122.165 119.914 -0.739 0.000 2.255 141 V HA -0.334 3.786 4.120 -0.000 0.000 0.243 141 V C 2.569 178.490 176.094 -0.289 0.000 1.038 141 V CA 2.326 64.224 62.300 -0.671 0.000 1.008 141 V CB -1.165 30.172 31.823 -0.810 0.000 0.645 141 V HN 0.100 nan 8.190 nan 0.000 0.449 142 N N 0.237 118.796 118.700 -0.235 0.000 2.137 142 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 142 N C 1.795 177.276 175.510 -0.049 0.000 1.017 142 N CA 1.479 54.461 53.050 -0.113 0.000 0.859 142 N CB -0.347 38.087 38.487 -0.089 0.000 1.002 142 N HN 0.398 nan 8.380 nan 0.000 0.428 143 L N 0.722 121.929 121.223 -0.025 0.000 2.023 143 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 143 L C 2.453 179.359 176.870 0.060 0.000 1.073 143 L CA 0.966 55.830 54.840 0.040 0.000 0.745 143 L CB -0.471 41.641 42.059 0.088 0.000 0.900 143 L HN 0.085 nan 8.230 nan 0.000 0.435 144 A N 0.165 123.007 122.820 0.036 0.000 1.903 144 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 144 A C 2.205 179.763 177.584 -0.044 0.000 1.191 144 A CA 2.228 54.248 52.037 -0.029 0.000 0.638 144 A CB -0.936 17.937 19.000 -0.212 0.000 0.823 144 A HN 0.414 nan 8.150 nan 0.000 0.451 145 I N -0.138 120.392 120.570 -0.066 0.000 2.208 145 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 145 I C 2.823 178.991 176.117 0.084 0.000 1.097 145 I CA 1.759 63.058 61.300 -0.002 0.000 1.363 145 I CB -0.240 37.767 38.000 0.011 0.000 1.051 145 I HN 0.470 nan 8.210 nan 0.000 0.413 146 Q N -0.295 119.549 119.800 0.074 0.000 2.077 146 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 146 Q C 2.305 178.379 176.000 0.123 0.000 0.989 146 Q CA 2.144 58.001 55.803 0.090 0.000 0.853 146 Q CB -0.665 28.114 28.738 0.068 0.000 0.907 146 Q HN 0.449 nan 8.270 nan 0.000 0.418 147 V N 1.649 121.652 119.914 0.149 0.000 2.237 147 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 147 V C 2.454 178.682 176.094 0.223 0.000 1.046 147 V CA 1.624 64.035 62.300 0.186 0.000 1.007 147 V CB -0.823 31.167 31.823 0.277 0.000 0.638 147 V HN 0.286 nan 8.190 nan 0.000 0.445 148 L N 0.374 121.744 121.223 0.244 0.000 2.013 148 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 148 L C 2.514 179.608 176.870 0.373 0.000 1.073 148 L CA 1.816 56.802 54.840 0.243 0.000 0.753 148 L CB -0.715 41.310 42.059 -0.055 0.000 0.890 148 L HN 0.418 nan 8.230 nan 0.000 0.432 149 N N -0.478 118.430 118.700 0.345 0.000 2.381 149 N HA -0.195 4.545 4.740 -0.000 0.000 0.182 149 N C 1.785 177.416 175.510 0.202 0.000 1.025 149 N CA 0.709 53.941 53.050 0.303 0.000 0.888 149 N CB -0.141 38.473 38.487 0.212 0.000 0.965 149 N HN 0.256 nan 8.380 nan 0.000 0.438 150 Q N 1.204 121.108 119.800 0.173 0.000 2.437 150 Q HA -0.076 4.264 4.340 -0.000 0.000 0.210 150 Q C -0.568 175.520 176.000 0.146 0.000 0.972 150 Q CA 0.646 56.527 55.803 0.131 0.000 0.903 150 Q CB -0.296 28.505 28.738 0.106 0.000 0.967 150 Q HN 0.147 nan 8.270 nan 0.000 0.486 151 D N -0.305 120.214 120.400 0.198 0.000 2.411 151 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 151 D C 0.718 177.152 176.300 0.224 0.000 1.156 151 D CA 0.452 54.584 54.000 0.221 0.000 0.874 151 D CB 0.871 41.835 40.800 0.273 0.000 1.034 151 D HN 0.199 nan 8.370 nan 0.000 0.502 152 K N 3.763 124.276 120.400 0.188 0.000 2.001 152 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 152 K C 1.876 178.583 176.600 0.179 0.000 1.048 152 K CA 1.382 57.761 56.287 0.155 0.000 0.932 152 K CB -1.559 31.017 32.500 0.126 0.000 0.715 152 K HN 0.656 nan 8.250 nan 0.000 0.437 153 W N 1.876 123.209 121.300 0.054 0.000 2.290 153 W HA -0.296 4.364 4.660 -0.000 0.000 0.328 153 W C 2.339 178.895 176.519 0.061 0.000 1.272 153 W CA 3.510 60.880 57.345 0.043 0.000 1.262 153 W CB -0.660 28.822 29.460 0.035 0.000 1.151 153 W HN 0.341 nan 8.180 nan 0.000 0.473 154 T N 1.345 116.046 114.554 0.245 0.000 2.622 154 T HA -0.324 4.026 4.350 -0.000 0.000 0.266 154 T C 1.872 176.491 174.700 -0.134 0.000 1.047 154 T CA 2.461 64.572 62.100 0.018 0.000 1.159 154 T CB -0.685 68.398 68.868 0.358 0.000 0.863 154 T HN 0.398 nan 8.240 nan 0.000 0.422 155 R N 1.783 122.299 120.500 0.027 0.000 2.091 155 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 155 R C 1.991 178.234 176.300 -0.095 0.000 1.136 155 R CA 1.905 57.984 56.100 -0.035 0.000 0.959 155 R CB -0.536 29.815 30.300 0.086 0.000 0.856 155 R HN 0.470 nan 8.270 nan 0.000 0.437 156 E N 0.493 120.634 120.200 -0.099 0.000 2.051 156 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 156 E C 2.012 178.487 176.600 -0.208 0.000 0.991 156 E CA 1.953 58.286 56.400 -0.112 0.000 0.799 156 E CB -0.155 29.474 29.700 -0.119 0.000 0.748 156 E HN 0.434 nan 8.360 nan 0.000 0.449 157 T N 1.013 115.295 114.554 -0.452 0.000 2.788 157 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 157 T C 2.110 176.643 174.700 -0.278 0.000 1.044 157 T CA 0.912 62.764 62.100 -0.414 0.000 1.139 157 T CB -0.198 68.070 68.868 -0.999 0.000 0.867 157 T HN -0.032 nan 8.240 nan 0.000 0.454 158 V N 1.441 121.060 119.914 -0.493 0.000 2.295 158 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 158 V C 2.661 178.325 176.094 -0.717 0.000 1.049 158 V CA 1.990 63.839 62.300 -0.751 0.000 1.024 158 V CB -0.651 30.330 31.823 -1.403 0.000 0.648 158 V HN 0.514 nan 8.190 nan 0.000 0.447 159 Q N -1.302 118.171 119.800 -0.545 0.000 2.096 159 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 159 Q C 2.106 178.061 176.000 -0.074 0.000 0.982 159 Q CA 2.612 58.349 55.803 -0.109 0.000 0.850 159 Q CB -0.315 28.514 28.738 0.152 0.000 0.901 159 Q HN 0.767 nan 8.270 nan 0.000 0.422 160 W N 1.038 122.216 121.300 -0.203 0.000 2.354 160 W HA -0.176 4.484 4.660 -0.000 0.000 0.315 160 W C 1.567 178.002 176.519 -0.139 0.000 1.206 160 W CA 1.467 58.721 57.345 -0.151 0.000 1.290 160 W CB -0.606 28.753 29.460 -0.170 0.000 1.152 160 W HN 0.153 nan 8.180 nan 0.000 0.489 161 L N 0.357 121.125 121.223 -0.758 0.000 2.043 161 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 161 L C 2.587 179.150 176.870 -0.512 0.000 1.075 161 L CA 1.681 56.008 54.840 -0.855 0.000 0.752 161 L CB -1.034 40.679 42.059 -0.576 0.000 0.891 161 L HN 0.123 nan 8.230 nan 0.000 0.432 162 L N -0.684 120.326 121.223 -0.356 0.000 2.027 162 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 162 L C 2.212 178.978 176.870 -0.172 0.000 1.074 162 L CA 1.229 55.931 54.840 -0.230 0.000 0.745 162 L CB -0.505 41.456 42.059 -0.164 0.000 0.898 162 L HN 0.369 nan 8.230 nan 0.000 0.433 163 N N -0.493 118.119 118.700 -0.148 0.000 2.395 163 N HA -0.009 4.731 4.740 -0.000 0.000 0.175 163 N C 1.538 176.994 175.510 -0.089 0.000 1.029 163 N CA 1.070 54.075 53.050 -0.075 0.000 0.897 163 N CB 0.364 38.845 38.487 -0.011 0.000 0.991 163 N HN 0.339 nan 8.380 nan 0.000 0.441 164 G N 0.923 109.600 108.800 -0.205 0.000 2.680 164 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.224 164 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.224 164 G C 1.411 176.182 174.900 -0.216 0.000 1.454 164 G CA 0.511 45.503 45.100 -0.180 0.000 0.900 164 G HN 0.075 nan 8.290 nan 0.000 0.570 165 T N 0.683 114.962 114.554 -0.459 0.000 2.607 165 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 165 T C 2.317 176.962 174.700 -0.091 0.000 1.049 165 T CA 1.566 63.505 62.100 -0.267 0.000 1.162 165 T CB -0.865 67.722 68.868 -0.468 0.000 0.863 165 T HN 0.375 nan 8.240 nan 0.000 0.424 166 c N 2.382 120.901 118.600 -0.135 0.000 2.303 166 c HA -0.149 4.421 4.570 -0.000 0.000 0.273 166 c C -0.187 173.934 174.090 0.051 0.000 1.154 166 c CA 1.631 57.962 56.329 0.003 0.000 1.784 166 c CB -1.481 40.980 42.510 -0.083 0.000 1.993 166 c HN 0.418 nan 8.230 nan 0.000 0.430 167 P HA -0.183 nan 4.420 nan 0.000 0.213 167 P C 1.720 179.018 177.300 -0.004 0.000 1.176 167 P CA 2.000 65.090 63.100 -0.016 0.000 0.919 167 P CB -0.347 31.336 31.700 -0.028 0.000 0.791 168 Q N -1.882 117.921 119.800 0.004 0.000 2.082 168 Q HA -0.257 4.083 4.340 -0.000 0.000 0.211 168 Q C 2.118 178.113 176.000 -0.009 0.000 1.002 168 Q CA 1.727 57.530 55.803 -0.001 0.000 0.868 168 Q CB -0.995 27.752 28.738 0.016 0.000 0.931 168 Q HN 0.194 nan 8.270 nan 0.000 0.414 169 F N 1.205 121.070 119.950 -0.142 0.000 2.043 169 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 169 F C 2.154 177.910 175.800 -0.073 0.000 1.121 169 F CA 1.418 59.316 58.000 -0.170 0.000 1.199 169 F CB -0.735 38.232 39.000 -0.055 0.000 0.968 169 F HN -0.170 nan 8.300 nan 0.000 0.478 170 V N -0.106 119.696 119.914 -0.188 0.000 2.233 170 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 170 V C 2.523 178.509 176.094 -0.180 0.000 1.050 170 V CA 2.251 64.411 62.300 -0.234 0.000 1.010 170 V CB -1.341 30.442 31.823 -0.066 0.000 0.637 170 V HN 0.400 nan 8.190 nan 0.000 0.444 171 S N 0.505 116.138 115.700 -0.112 0.000 2.407 171 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 171 S C 1.967 176.496 174.600 -0.118 0.000 1.036 171 S CA 1.500 59.643 58.200 -0.095 0.000 1.013 171 S CB -0.807 62.353 63.200 -0.066 0.000 0.820 171 S HN 0.739 nan 8.310 nan 0.000 0.476 172 G N 1.463 110.173 108.800 -0.151 0.000 2.464 172 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.214 172 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.214 172 G C 1.300 176.109 174.900 -0.152 0.000 1.218 172 G CA 0.552 45.564 45.100 -0.147 0.000 0.794 172 G HN 0.417 nan 8.290 nan 0.000 0.542 173 L N -0.012 121.062 121.223 -0.248 0.000 2.085 173 L HA -0.183 4.157 4.340 -0.000 0.000 0.218 173 L C 2.985 179.821 176.870 -0.056 0.000 1.080 173 L CA 1.026 55.782 54.840 -0.140 0.000 0.776 173 L CB -0.211 41.663 42.059 -0.309 0.000 0.891 173 L HN 0.237 nan 8.230 nan 0.000 0.437 174 L N -0.866 120.295 121.223 -0.104 0.000 2.005 174 L HA -0.255 4.085 4.340 -0.000 0.000 0.207 174 L C 2.542 179.304 176.870 -0.179 0.000 1.072 174 L CA 1.718 56.481 54.840 -0.128 0.000 0.744 174 L CB -0.474 41.511 42.059 -0.123 0.000 0.895 174 L HN 0.353 nan 8.230 nan 0.000 0.433 175 E N 0.173 120.286 120.200 -0.145 0.000 2.110 175 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 175 E C 1.984 178.494 176.600 -0.149 0.000 0.988 175 E CA 1.596 57.915 56.400 -0.136 0.000 0.804 175 E CB 0.104 29.744 29.700 -0.099 0.000 0.745 175 E HN 0.473 nan 8.360 nan 0.000 0.458 176 S N -1.526 114.092 115.700 -0.137 0.000 2.558 176 S HA 0.151 4.621 4.470 -0.000 0.000 0.217 176 S C 1.623 176.037 174.600 -0.310 0.000 0.975 176 S CA 0.144 58.270 58.200 -0.125 0.000 0.912 176 S CB 0.949 64.147 63.200 -0.004 0.000 0.776 176 S HN 0.286 nan 8.310 nan 0.000 0.526 177 G N 1.089 109.578 108.800 -0.519 0.000 3.044 177 G HA2 0.160 4.120 3.960 -0.000 0.000 0.223 177 G HA3 0.160 4.120 3.960 -0.000 0.000 0.223 177 G C 1.283 175.729 174.900 -0.757 0.000 1.123 177 G CA -0.355 44.017 45.100 -1.214 0.000 0.765 177 G HN 0.170 nan 8.290 nan 0.000 0.546 178 K N 2.210 122.354 120.400 -0.426 0.000 2.044 178 K HA -0.271 4.049 4.320 -0.000 0.000 0.224 178 K C 2.924 179.367 176.600 -0.262 0.000 1.056 178 K CA 1.964 58.080 56.287 -0.284 0.000 0.962 178 K CB -0.988 31.389 32.500 -0.205 0.000 0.730 178 K HN 0.471 nan 8.250 nan 0.000 0.453 179 S N 0.842 116.384 115.700 -0.262 0.000 2.401 179 S HA -0.319 4.151 4.470 -0.000 0.000 0.236 179 S C 2.110 176.593 174.600 -0.195 0.000 1.058 179 S CA 2.195 60.275 58.200 -0.200 0.000 1.151 179 S CB -0.694 62.397 63.200 -0.181 0.000 1.049 179 S HN 0.534 nan 8.310 nan 0.000 0.432 180 E N 1.397 121.442 120.200 -0.258 0.000 2.031 180 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 180 E C 2.101 178.615 176.600 -0.143 0.000 0.994 180 E CA 1.228 57.533 56.400 -0.159 0.000 0.800 180 E CB -0.438 29.274 29.700 0.020 0.000 0.752 180 E HN 0.623 nan 8.360 nan 0.000 0.447 181 L N 0.540 121.705 121.223 -0.098 0.000 2.263 181 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 181 L C 2.424 179.367 176.870 0.122 0.000 1.111 181 L CA 1.025 55.953 54.840 0.146 0.000 0.773 181 L CB -0.317 41.830 42.059 0.147 0.000 0.906 181 L HN 0.075 nan 8.230 nan 0.000 0.439 182 K N 0.171 120.552 120.400 -0.032 0.000 2.166 182 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 182 K C 0.914 177.489 176.600 -0.042 0.000 1.052 182 K CA -0.020 56.254 56.287 -0.021 0.000 0.969 182 K CB -0.003 32.460 32.500 -0.062 0.000 0.761 182 K HN 0.199 nan 8.250 nan 0.000 0.459 183 K N 2.101 122.414 120.400 -0.145 0.000 2.611 183 K HA -0.162 4.158 4.320 -0.000 0.000 0.280 183 K C -0.461 176.054 176.600 -0.141 0.000 0.964 183 K CA 1.073 57.244 56.287 -0.194 0.000 1.029 183 K CB 0.358 32.649 32.500 -0.348 0.000 0.862 183 K HN 0.035 nan 8.250 nan 0.000 0.501 184 Q N 2.276 122.070 119.800 -0.011 0.000 2.305 184 Q HA 0.346 4.686 4.340 -0.000 0.000 0.271 184 Q C -1.517 174.584 176.000 0.167 0.000 1.046 184 Q CA -0.963 54.938 55.803 0.163 0.000 0.798 184 Q CB 2.553 31.402 28.738 0.184 0.000 1.286 184 Q HN 0.361 nan 8.270 nan 0.000 0.435 185 V N 2.607 122.682 119.914 0.269 0.000 2.444 185 V HA 0.317 4.437 4.120 -0.000 0.000 0.294 185 V C -0.263 175.916 176.094 0.143 0.000 1.022 185 V CA -0.891 61.528 62.300 0.199 0.000 0.850 185 V CB 1.706 33.677 31.823 0.245 0.000 0.992 185 V HN 0.585 nan 8.190 nan 0.000 0.426 186 K N 6.586 127.047 120.400 0.101 0.000 2.350 186 K HA 0.331 4.651 4.320 -0.000 0.000 0.279 186 K C -2.363 174.263 176.600 0.044 0.000 1.027 186 K CA -1.125 55.197 56.287 0.059 0.000 0.969 186 K CB 0.861 33.405 32.500 0.073 0.000 0.954 186 K HN 0.446 nan 8.250 nan 0.000 0.474 187 P HA 0.152 nan 4.420 nan 0.000 0.282 187 P C -1.522 175.791 177.300 0.022 0.000 1.259 187 P CA -0.719 62.358 63.100 -0.038 0.000 0.826 187 P CB 1.022 32.587 31.700 -0.226 0.000 1.064 188 K N 0.587 121.037 120.400 0.083 0.000 2.270 188 K HA 0.835 5.155 4.320 -0.000 0.000 0.255 188 K C -0.802 175.972 176.600 0.291 0.000 0.936 188 K CA -0.988 55.402 56.287 0.171 0.000 0.809 188 K CB 2.116 34.721 32.500 0.174 0.000 1.131 188 K HN 0.432 nan 8.250 nan 0.000 0.427 189 A N 2.545 125.527 122.820 0.270 0.000 2.386 189 A HA 0.862 5.182 4.320 -0.000 0.000 0.308 189 A C -1.804 176.057 177.584 0.462 0.000 1.128 189 A CA -0.859 51.309 52.037 0.218 0.000 0.789 189 A CB 0.637 19.635 19.000 -0.003 0.000 1.325 189 A HN 0.963 nan 8.150 nan 0.000 0.437 190 W N -0.327 121.043 121.300 0.117 0.000 3.153 190 W HA 0.645 5.305 4.660 -0.000 0.000 0.316 190 W C -2.285 174.396 176.519 0.270 0.000 1.255 190 W CA -0.896 56.538 57.345 0.149 0.000 1.192 190 W CB 0.371 29.894 29.460 0.105 0.000 1.400 190 W HN 0.609 nan 8.180 nan 0.000 0.568 191 L N 2.849 124.329 121.223 0.429 0.000 2.298 191 L HA 0.930 5.270 4.340 -0.000 0.000 0.268 191 L C 0.386 177.614 176.870 0.598 0.000 1.010 191 L CA -0.999 54.123 54.840 0.471 0.000 0.812 191 L CB 1.741 44.139 42.059 0.565 0.000 1.331 191 L HN 0.783 nan 8.230 nan 0.000 0.450 192 S N -1.546 114.554 115.700 0.666 0.000 2.656 192 S HA 0.745 5.215 4.470 -0.000 0.000 0.265 192 S C -0.909 174.029 174.600 0.563 0.000 1.110 192 S CA -0.730 57.825 58.200 0.593 0.000 0.821 192 S CB 1.472 64.986 63.200 0.523 0.000 1.099 192 S HN 0.858 nan 8.310 nan 0.000 0.471 193 R N -0.231 120.537 120.500 0.448 0.000 2.787 193 R HA 0.969 5.309 4.340 -0.000 0.000 0.271 193 R C 0.525 176.930 176.300 0.174 0.000 0.993 193 R CA -0.501 55.771 56.100 0.287 0.000 0.993 193 R CB 0.670 31.180 30.300 0.350 0.000 1.155 193 R HN 2.019 nan 8.270 nan 0.000 0.486 194 G N 0.131 108.977 108.800 0.076 0.000 3.105 194 G HA2 0.705 4.665 3.960 -0.000 0.000 0.277 194 G HA3 0.705 4.665 3.960 -0.000 0.000 0.277 194 G C -2.428 172.488 174.900 0.025 0.000 1.375 194 G CA -0.992 44.144 45.100 0.061 0.000 0.962 194 G HN 0.569 nan 8.290 nan 0.000 0.541 195 P HA 0.166 nan 4.420 nan 0.000 0.237 195 P C 0.169 177.458 177.300 -0.017 0.000 1.788 195 P CA 0.176 63.281 63.100 0.007 0.000 1.061 195 P CB 0.408 32.117 31.700 0.016 0.000 1.967 196 S N 3.168 118.848 115.700 -0.033 0.000 2.634 196 S HA 0.532 5.002 4.470 -0.000 0.000 0.261 196 S C -1.709 172.867 174.600 -0.039 0.000 1.271 196 S CA -1.094 57.073 58.200 -0.054 0.000 0.985 196 S CB 0.266 63.415 63.200 -0.084 0.000 0.968 196 S HN 0.240 nan 8.310 nan 0.000 0.568 197 P HA 0.520 nan 4.420 nan 0.000 0.316 197 P C 0.885 178.162 177.300 -0.037 0.000 1.284 197 P CA 0.390 63.469 63.100 -0.035 0.000 0.803 197 P CB -0.513 31.166 31.700 -0.035 0.000 1.980 198 G N 0.916 109.695 108.800 -0.035 0.000 2.602 198 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.306 198 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.306 198 G C -1.763 173.121 174.900 -0.028 0.000 1.301 198 G CA 0.696 45.776 45.100 -0.034 0.000 0.974 198 G HN 0.702 nan 8.290 nan 0.000 0.547 199 P HA 0.384 nan 4.420 nan 0.000 0.343 199 P C 0.829 178.116 177.300 -0.022 0.000 1.358 199 P CA 0.669 63.756 63.100 -0.022 0.000 0.802 199 P CB -0.191 31.496 31.700 -0.022 0.000 1.886 200 G N 0.332 109.121 108.800 -0.017 0.000 3.102 200 G HA2 0.314 4.274 3.960 -0.000 0.000 0.264 200 G HA3 0.314 4.274 3.960 -0.000 0.000 0.264 200 G C 0.170 175.056 174.900 -0.022 0.000 0.788 200 G CA -0.409 44.683 45.100 -0.013 0.000 2.029 200 G HN 0.551 nan 8.290 nan 0.000 0.608 201 R N 1.097 121.575 120.500 -0.036 0.000 2.508 201 R HA 0.568 4.908 4.340 -0.000 0.000 0.283 201 R C -1.347 174.907 176.300 -0.076 0.000 1.120 201 R CA -0.975 55.090 56.100 -0.060 0.000 0.958 201 R CB 1.154 31.411 30.300 -0.071 0.000 1.215 201 R HN 0.089 nan 8.270 nan 0.000 0.427 202 L N 2.685 123.853 121.223 -0.093 0.000 2.464 202 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 202 L C -0.377 176.372 176.870 -0.202 0.000 1.062 202 L CA -1.455 53.320 54.840 -0.110 0.000 0.935 202 L CB 1.504 43.528 42.059 -0.058 0.000 1.603 202 L HN 0.724 nan 8.230 nan 0.000 0.528 203 L N -0.110 120.983 121.223 -0.216 0.000 2.341 203 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 203 L C -0.880 175.726 176.870 -0.439 0.000 1.005 203 L CA -0.504 54.137 54.840 -0.332 0.000 0.818 203 L CB 1.009 42.925 42.059 -0.238 0.000 1.259 203 L HN 0.070 nan 8.230 nan 0.000 0.418 204 L N 3.997 124.762 121.223 -0.763 0.000 2.349 204 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 204 L C -0.028 176.617 176.870 -0.375 0.000 1.115 204 L CA -0.028 54.245 54.840 -0.946 0.000 0.820 204 L CB 1.570 42.531 42.059 -1.829 0.000 1.135 204 L HN 0.498 nan 8.230 nan 0.000 0.445 205 V N 2.161 122.117 119.914 0.070 0.000 2.378 205 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 205 V C -0.238 175.914 176.094 0.097 0.000 1.016 205 V CA -0.656 61.713 62.300 0.115 0.000 0.840 205 V CB 1.597 33.410 31.823 -0.017 0.000 0.994 205 V HN 0.881 nan 8.190 nan 0.000 0.431 206 c N 6.254 124.833 118.600 -0.035 0.000 2.350 206 c HA 0.596 5.166 4.570 -0.000 0.000 0.348 206 c C -0.182 173.511 174.090 -0.661 0.000 1.260 206 c CA -0.256 55.828 56.329 -0.409 0.000 1.966 206 c CB -0.315 41.775 42.510 -0.701 0.000 2.380 206 c HN 0.900 nan 8.230 nan 0.000 0.535 207 H N 4.380 123.120 119.070 -0.551 0.000 2.646 207 H HA 0.503 5.059 4.556 -0.000 0.000 0.328 207 H C -0.891 173.936 175.328 -0.836 0.000 0.998 207 H CA -0.230 55.327 56.048 -0.818 0.000 1.225 207 H CB 1.635 30.368 29.762 -1.715 0.000 1.457 207 H HN 0.466 nan 8.280 nan 0.000 0.505 208 V N 3.066 122.725 119.914 -0.425 0.000 2.487 208 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 208 V C -0.046 175.899 176.094 -0.248 0.000 1.028 208 V CA -0.670 61.419 62.300 -0.351 0.000 0.860 208 V CB 1.648 33.242 31.823 -0.383 0.000 0.991 208 V HN 0.913 nan 8.190 nan 0.000 0.427 209 S N 2.006 117.630 115.700 -0.126 0.000 2.570 209 S HA 0.790 5.260 4.470 -0.000 0.000 0.270 209 S C 0.266 174.850 174.600 -0.026 0.000 1.149 209 S CA 0.119 58.312 58.200 -0.011 0.000 0.837 209 S CB 1.853 65.265 63.200 0.353 0.000 1.124 209 S HN 2.392 nan 8.310 nan 0.000 0.465 210 G N 0.837 109.696 108.800 0.099 0.000 2.142 210 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.225 210 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.225 210 G C -0.274 174.801 174.900 0.292 0.000 1.015 210 G CA 0.203 45.419 45.100 0.194 0.000 0.716 210 G HN 1.586 nan 8.290 nan 0.000 0.508 211 F N -1.278 118.747 119.950 0.124 0.000 2.408 211 F HA 0.852 5.379 4.527 0.000 0.000 0.325 211 F C 0.864 176.827 175.800 0.272 0.000 1.082 211 F CA -3.136 54.861 58.000 -0.005 0.000 1.032 211 F CB 0.331 39.111 39.000 -0.365 0.000 1.259 211 F HN -0.013 nan 8.300 nan 0.000 0.503 212 Y N 1.284 121.786 120.300 0.336 0.000 2.435 212 Y HA 0.402 4.952 4.550 -0.000 0.000 0.251 212 Y C -2.031 174.067 175.900 0.329 0.000 1.077 212 Y CA -0.231 58.074 58.100 0.342 0.000 1.243 212 Y CB -0.870 37.745 38.460 0.259 0.000 1.107 212 Y HN 0.327 nan 8.280 nan 0.000 0.496 213 P HA -0.048 nan 4.420 nan 0.000 0.253 213 P C 0.100 177.282 177.300 -0.197 0.000 1.170 213 P CA 0.820 63.934 63.100 0.024 0.000 0.806 213 P CB 0.304 32.074 31.700 0.117 0.000 0.775 214 K N 5.508 125.653 120.400 -0.425 0.000 2.163 214 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 214 K C -1.060 175.096 176.600 -0.739 0.000 1.048 214 K CA 0.932 56.670 56.287 -0.915 0.000 0.928 214 K CB -1.297 30.528 32.500 -1.125 0.000 0.716 214 K HN 0.470 nan 8.250 nan 0.000 0.459 215 P HA -0.031 nan 4.420 nan 0.000 0.263 215 P C -0.840 176.327 177.300 -0.220 0.000 1.195 215 P CA 0.459 63.375 63.100 -0.308 0.000 0.762 215 P CB 1.273 32.844 31.700 -0.213 0.000 0.799 216 V N 4.959 124.828 119.914 -0.074 0.000 3.120 216 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 216 V C -1.964 174.243 176.094 0.188 0.000 1.238 216 V CA -0.730 61.670 62.300 0.166 0.000 1.008 216 V CB 2.632 34.734 31.823 0.466 0.000 1.064 216 V HN 0.686 nan 8.190 nan 0.000 0.434 217 W N 5.949 127.275 121.300 0.043 0.000 2.656 217 W HA 0.806 5.466 4.660 -0.000 0.000 0.327 217 W C -2.238 174.265 176.519 -0.027 0.000 1.041 217 W CA -0.821 56.518 57.345 -0.010 0.000 1.229 217 W CB 1.698 31.144 29.460 -0.023 0.000 1.397 217 W HN 0.442 nan 8.180 nan 0.000 0.479 218 V N 5.659 125.340 119.914 -0.388 0.000 2.577 218 V HA 0.573 4.693 4.120 -0.000 0.000 0.294 218 V C -0.166 175.636 176.094 -0.487 0.000 1.052 218 V CA -0.679 61.449 62.300 -0.286 0.000 0.891 218 V CB 0.688 32.372 31.823 -0.232 0.000 1.017 218 V HN 0.638 nan 8.190 nan 0.000 0.436 219 K N 2.671 122.877 120.400 -0.324 0.000 2.477 219 K HA 0.761 5.081 4.320 -0.000 0.000 0.255 219 K C -1.431 175.088 176.600 -0.135 0.000 0.952 219 K CA -0.738 55.415 56.287 -0.224 0.000 0.826 219 K CB 1.572 33.977 32.500 -0.158 0.000 1.331 219 K HN 0.556 nan 8.250 nan 0.000 0.437 220 W N 3.182 124.433 121.300 -0.082 0.000 2.357 220 W HA 0.481 5.141 4.660 -0.000 0.000 0.317 220 W C 0.118 176.616 176.519 -0.034 0.000 1.101 220 W CA -0.516 56.787 57.345 -0.070 0.000 1.380 220 W CB 0.949 30.341 29.460 -0.114 0.000 1.266 220 W HN 0.413 nan 8.180 nan 0.000 0.419 221 M N 2.920 122.608 119.600 0.146 0.000 2.342 221 M HA 0.475 4.955 4.480 -0.000 0.000 0.332 221 M C 0.664 177.024 176.300 0.099 0.000 1.166 221 M CA -0.649 54.713 55.300 0.102 0.000 1.086 221 M CB 0.798 33.423 32.600 0.041 0.000 1.541 221 M HN 0.441 nan 8.290 nan 0.000 0.462 222 R N 1.015 121.561 120.500 0.076 0.000 2.790 222 R HA 0.581 4.921 4.340 -0.000 0.000 0.274 222 R C 0.818 177.149 176.300 0.052 0.000 1.334 222 R CA 0.201 56.343 56.100 0.069 0.000 1.543 222 R CB -0.604 29.729 30.300 0.056 0.000 1.154 222 R HN 1.101 nan 8.270 nan 0.000 0.601 223 G N 0.835 109.656 108.800 0.035 0.000 2.779 223 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.284 223 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.284 223 G C 0.844 175.753 174.900 0.015 0.000 1.326 223 G CA 0.603 45.722 45.100 0.031 0.000 0.983 223 G HN 0.601 nan 8.290 nan 0.000 0.555 224 E N 0.650 120.865 120.200 0.025 0.000 2.511 224 E HA 0.233 4.583 4.350 -0.000 0.000 0.209 224 E C 1.022 177.640 176.600 0.029 0.000 0.986 224 E CA 0.362 56.773 56.400 0.018 0.000 0.974 224 E CB 0.334 30.042 29.700 0.014 0.000 1.030 224 E HN 0.491 nan 8.360 nan 0.000 0.490 225 Q N 1.475 121.297 119.800 0.037 0.000 2.299 225 Q HA 0.098 4.438 4.340 -0.000 0.000 0.246 225 Q C -0.652 175.384 176.000 0.060 0.000 0.935 225 Q CA -0.092 55.736 55.803 0.042 0.000 0.887 225 Q CB 1.167 29.926 28.738 0.036 0.000 1.223 225 Q HN -0.070 nan 8.270 nan 0.000 0.439 226 E N 2.219 122.459 120.200 0.068 0.000 2.197 226 E HA 0.144 4.494 4.350 -0.000 0.000 0.281 226 E C -0.948 175.691 176.600 0.064 0.000 0.995 226 E CA -0.750 55.704 56.400 0.091 0.000 0.808 226 E CB 0.858 30.630 29.700 0.120 0.000 1.093 226 E HN 0.580 nan 8.360 nan 0.000 0.394 227 Q N 2.503 122.345 119.800 0.070 0.000 2.402 227 Q HA 0.123 4.463 4.340 -0.000 0.000 0.238 227 Q C 0.276 176.281 176.000 0.008 0.000 1.126 227 Q CA 0.322 56.146 55.803 0.035 0.000 0.904 227 Q CB 0.934 29.698 28.738 0.044 0.000 1.357 227 Q HN 0.632 nan 8.270 nan 0.000 0.491 228 Q N 1.601 121.398 119.800 -0.004 0.000 2.285 228 Q HA 0.192 4.532 4.340 -0.000 0.000 0.191 228 Q C 1.007 176.984 176.000 -0.039 0.000 0.860 228 Q CA 0.945 56.736 55.803 -0.019 0.000 1.015 228 Q CB -0.633 28.096 28.738 -0.015 0.000 1.118 228 Q HN 0.762 nan 8.270 nan 0.000 0.455 229 G N -0.974 107.798 108.800 -0.048 0.000 3.873 229 G HA2 0.193 4.153 3.960 -0.000 0.000 0.232 229 G HA3 0.193 4.153 3.960 -0.000 0.000 0.232 229 G C 0.649 175.499 174.900 -0.084 0.000 1.097 229 G CA 0.564 45.620 45.100 -0.074 0.000 0.889 229 G HN 0.704 nan 8.290 nan 0.000 0.532 230 T N -0.780 113.747 114.554 -0.045 0.000 2.888 230 T HA 0.436 4.786 4.350 -0.000 0.000 0.301 230 T C -0.158 174.514 174.700 -0.045 0.000 1.001 230 T CA -0.004 62.100 62.100 0.006 0.000 1.147 230 T CB 2.000 70.930 68.868 0.103 0.000 0.931 230 T HN 0.115 nan 8.240 nan 0.000 0.541 231 Q N 3.699 123.473 119.800 -0.044 0.000 2.363 231 Q HA 0.456 4.796 4.340 -0.000 0.000 0.265 231 Q C -2.875 173.077 176.000 -0.080 0.000 1.032 231 Q CA -2.222 53.536 55.803 -0.075 0.000 0.746 231 Q CB 1.520 30.209 28.738 -0.081 0.000 1.237 231 Q HN 0.437 nan 8.270 nan 0.000 0.475 232 P HA 0.281 nan 4.420 nan 0.000 0.275 232 P C -0.330 176.893 177.300 -0.128 0.000 1.228 232 P CA -0.120 62.891 63.100 -0.147 0.000 0.786 232 P CB 1.271 32.860 31.700 -0.184 0.000 0.927 233 G N 1.197 109.912 108.800 -0.142 0.000 2.583 233 G HA2 0.279 4.239 3.960 -0.000 0.000 0.280 233 G HA3 0.279 4.239 3.960 -0.000 0.000 0.280 233 G C -0.696 174.137 174.900 -0.112 0.000 1.376 233 G CA -0.546 44.485 45.100 -0.115 0.000 1.043 233 G HN 0.367 nan 8.290 nan 0.000 0.538 234 D N -0.749 119.603 120.400 -0.080 0.000 2.383 234 D HA 0.256 4.896 4.640 -0.000 0.000 0.248 234 D C -0.387 175.874 176.300 -0.066 0.000 1.170 234 D CA -0.062 53.897 54.000 -0.068 0.000 0.977 234 D CB 1.508 42.291 40.800 -0.029 0.000 1.120 234 D HN -0.065 nan 8.370 nan 0.000 0.481 235 I N 1.312 121.844 120.570 -0.063 0.000 2.282 235 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 235 I C -0.188 176.031 176.117 0.170 0.000 1.090 235 I CA -0.240 61.050 61.300 -0.016 0.000 1.231 235 I CB 0.020 37.891 38.000 -0.216 0.000 1.434 235 I HN 0.060 nan 8.210 nan 0.000 0.487 236 L N 8.820 130.218 121.223 0.292 0.000 2.439 236 L HA 0.560 4.900 4.340 -0.000 0.000 0.261 236 L C -2.052 175.177 176.870 0.598 0.000 1.153 236 L CA -1.336 53.748 54.840 0.405 0.000 0.808 236 L CB 0.010 42.280 42.059 0.351 0.000 1.126 236 L HN 0.374 nan 8.230 nan 0.000 0.460 237 P HA 0.233 nan 4.420 nan 0.000 0.285 237 P C -1.404 175.911 177.300 0.024 0.000 1.269 237 P CA -0.641 62.482 63.100 0.039 0.000 0.844 237 P CB 1.360 32.955 31.700 -0.175 0.000 1.094 238 N N 0.496 119.136 118.700 -0.100 0.000 2.399 238 N HA 0.258 4.998 4.740 -0.000 0.000 0.280 238 N C 0.828 176.284 175.510 -0.090 0.000 1.008 238 N CA -0.479 52.551 53.050 -0.034 0.000 0.894 238 N CB 1.772 40.278 38.487 0.030 0.000 1.273 238 N HN 0.361 nan 8.380 nan 0.000 0.486 239 A N 1.376 124.168 122.820 -0.047 0.000 2.309 239 A HA -0.173 4.147 4.320 -0.000 0.000 0.210 239 A C 0.682 178.245 177.584 -0.034 0.000 1.216 239 A CA 1.150 53.162 52.037 -0.041 0.000 0.731 239 A CB -0.481 18.508 19.000 -0.020 0.000 0.762 239 A HN 0.653 nan 8.150 nan 0.000 0.497 240 D N -2.380 118.001 120.400 -0.032 0.000 2.538 240 D HA 0.187 4.827 4.640 -0.000 0.000 0.231 240 D C 0.374 176.682 176.300 0.014 0.000 1.229 240 D CA 0.251 54.251 54.000 0.000 0.000 0.828 240 D CB -0.022 40.791 40.800 0.021 0.000 1.035 240 D HN 0.274 nan 8.370 nan 0.000 0.495 241 E N -1.006 119.162 120.200 -0.053 0.000 4.201 241 E HA -0.179 4.171 4.350 -0.000 0.000 0.387 241 E C 0.609 177.101 176.600 -0.180 0.000 0.566 241 E CA 1.494 57.859 56.400 -0.057 0.000 1.404 241 E CB -2.273 27.519 29.700 0.154 0.000 1.860 241 E HN 0.619 nan 8.360 nan 0.000 0.379 242 T N -2.188 112.313 114.554 -0.090 0.000 2.814 242 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 242 T C 0.342 174.934 174.700 -0.180 0.000 0.998 242 T CA -0.251 61.867 62.100 0.030 0.000 0.935 242 T CB 1.189 70.204 68.868 0.245 0.000 1.167 242 T HN 0.182 nan 8.240 nan 0.000 0.545 243 W N -1.366 120.204 121.300 0.449 0.000 3.335 243 W HA 0.688 5.348 4.660 -0.000 0.000 0.335 243 W C -1.211 175.673 176.519 0.608 0.000 1.164 243 W CA -0.990 56.663 57.345 0.513 0.000 1.010 243 W CB 0.763 30.491 29.460 0.448 0.000 1.524 243 W HN 0.799 nan 8.180 nan 0.000 0.605 244 Y N 1.456 122.139 120.300 0.640 0.000 2.534 244 Y HA 0.731 5.281 4.550 -0.000 0.000 0.345 244 Y C -1.971 174.069 175.900 0.234 0.000 1.031 244 Y CA -1.858 56.399 58.100 0.261 0.000 1.022 244 Y CB 1.519 40.095 38.460 0.194 0.000 1.292 244 Y HN 0.373 nan 8.280 nan 0.000 0.459 245 L N 5.668 126.492 121.223 -0.665 0.000 2.472 245 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 245 L C -1.815 174.523 176.870 -0.887 0.000 0.963 245 L CA -0.673 53.786 54.840 -0.635 0.000 0.829 245 L CB 2.182 44.123 42.059 -0.195 0.000 1.348 245 L HN 0.789 nan 8.230 nan 0.000 0.408 246 R N 3.908 124.015 120.500 -0.655 0.000 2.451 246 R HA 0.877 5.217 4.340 -0.000 0.000 0.307 246 R C -1.635 174.493 176.300 -0.287 0.000 0.965 246 R CA -0.351 55.466 56.100 -0.473 0.000 0.865 246 R CB 1.559 31.667 30.300 -0.321 0.000 1.174 246 R HN 0.868 nan 8.270 nan 0.000 0.455 247 A N 3.000 125.671 122.820 -0.248 0.000 2.304 247 A HA 0.529 4.849 4.320 -0.000 0.000 0.323 247 A C -0.163 177.500 177.584 0.131 0.000 1.195 247 A CA -0.551 51.429 52.037 -0.094 0.000 0.826 247 A CB 1.334 20.244 19.000 -0.151 0.000 1.184 247 A HN 0.801 nan 8.150 nan 0.000 0.496 248 T N -0.543 114.068 114.554 0.095 0.000 2.949 248 T HA 0.752 5.102 4.350 -0.000 0.000 0.287 248 T C -0.870 173.728 174.700 -0.170 0.000 1.034 248 T CA -0.722 61.388 62.100 0.018 0.000 1.018 248 T CB 1.336 70.151 68.868 -0.087 0.000 1.135 248 T HN 1.158 nan 8.240 nan 0.000 0.532 249 L N 1.197 122.117 121.223 -0.506 0.000 2.516 249 L HA 0.538 4.878 4.340 -0.000 0.000 0.267 249 L C -1.239 175.328 176.870 -0.505 0.000 0.957 249 L CA -0.320 54.134 54.840 -0.643 0.000 0.860 249 L CB 2.086 43.395 42.059 -1.250 0.000 1.265 249 L HN 0.896 nan 8.230 nan 0.000 0.403 250 D N 3.177 123.378 120.400 -0.331 0.000 3.168 250 D HA 0.280 4.920 4.640 -0.000 0.000 0.255 250 D C -0.001 176.160 176.300 -0.232 0.000 1.314 250 D CA -0.084 53.766 54.000 -0.251 0.000 0.900 250 D CB 0.140 40.839 40.800 -0.169 0.000 1.072 250 D HN 0.377 nan 8.370 nan 0.000 0.487 251 V N -1.130 118.608 119.914 -0.294 0.000 2.924 251 V HA 0.304 4.424 4.120 -0.000 0.000 0.305 251 V C 0.644 176.638 176.094 -0.167 0.000 1.073 251 V CA -0.862 61.301 62.300 -0.228 0.000 1.098 251 V CB 1.287 32.951 31.823 -0.265 0.000 1.000 251 V HN -0.053 nan 8.190 nan 0.000 0.484 252 V N 4.358 124.202 119.914 -0.116 0.000 2.479 252 V HA 0.457 4.577 4.120 -0.000 0.000 0.281 252 V C 1.224 177.276 176.094 -0.070 0.000 1.031 252 V CA 0.389 62.641 62.300 -0.079 0.000 1.038 252 V CB -0.137 31.653 31.823 -0.056 0.000 0.981 252 V HN 1.391 nan 8.190 nan 0.000 0.478 253 A N 4.503 127.289 122.820 -0.057 0.000 2.482 253 A HA 0.452 4.772 4.320 -0.000 0.000 0.249 253 A C 1.775 179.354 177.584 -0.008 0.000 1.114 253 A CA 0.707 52.726 52.037 -0.029 0.000 0.797 253 A CB -0.671 18.325 19.000 -0.007 0.000 1.067 253 A HN 2.135 nan 8.150 nan 0.000 0.514 254 G N -0.905 107.908 108.800 0.022 0.000 2.550 254 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 254 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 254 G C 0.672 175.590 174.900 0.029 0.000 1.170 254 G CA 0.923 46.040 45.100 0.029 0.000 0.693 254 G HN 0.835 nan 8.290 nan 0.000 0.512 255 E N 0.850 121.054 120.200 0.007 0.000 2.474 255 E HA 0.509 4.859 4.350 -0.000 0.000 0.195 255 E C 2.463 179.063 176.600 -0.001 0.000 1.039 255 E CA 0.438 56.841 56.400 0.004 0.000 0.881 255 E CB 0.213 29.902 29.700 -0.018 0.000 0.970 255 E HN 0.664 nan 8.360 nan 0.000 0.486 256 A N 1.588 124.404 122.820 -0.007 0.000 2.178 256 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 256 A C 1.352 178.994 177.584 0.096 0.000 1.157 256 A CA 0.806 52.815 52.037 -0.047 0.000 0.689 256 A CB -0.203 18.765 19.000 -0.054 0.000 0.787 256 A HN 0.240 nan 8.150 nan 0.000 0.465 257 A N -2.586 120.335 122.820 0.168 0.000 2.271 257 A HA 0.526 4.846 4.320 -0.000 0.000 0.288 257 A C 1.613 179.323 177.584 0.210 0.000 1.094 257 A CA 0.254 52.448 52.037 0.261 0.000 0.828 257 A CB -0.061 19.051 19.000 0.188 0.000 1.091 257 A HN 1.810 nan 8.150 nan 0.000 0.493 258 G N -0.832 108.123 108.800 0.257 0.000 2.212 258 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.266 258 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.266 258 G C 0.122 175.152 174.900 0.217 0.000 0.978 258 G CA 0.624 45.858 45.100 0.223 0.000 0.632 258 G HN 0.790 nan 8.290 nan 0.000 0.537 259 L N 1.648 123.009 121.223 0.231 0.000 2.326 259 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 259 L C 1.056 178.114 176.870 0.313 0.000 1.092 259 L CA -0.020 54.949 54.840 0.215 0.000 0.810 259 L CB 1.494 43.635 42.059 0.137 0.000 1.153 259 L HN 0.416 nan 8.230 nan 0.000 0.439 260 S N 1.056 116.867 115.700 0.185 0.000 2.795 260 S HA 0.621 5.091 4.470 -0.000 0.000 0.308 260 S C -0.748 173.792 174.600 -0.099 0.000 1.098 260 S CA -0.804 57.413 58.200 0.029 0.000 0.934 260 S CB 2.006 64.981 63.200 -0.376 0.000 1.300 260 S HN 0.677 nan 8.310 nan 0.000 0.566 261 c N 0.933 119.342 118.600 -0.317 0.000 2.516 261 c HA 0.677 5.247 4.570 -0.000 0.000 0.338 261 c C -0.363 173.555 174.090 -0.287 0.000 1.132 261 c CA -0.438 55.572 56.329 -0.531 0.000 1.310 261 c CB 0.171 42.154 42.510 -0.878 0.000 1.898 261 c HN 0.916 nan 8.230 nan 0.000 0.452 262 R N 3.366 123.761 120.500 -0.175 0.000 2.596 262 R HA 0.854 5.194 4.340 -0.000 0.000 0.267 262 R C -1.236 175.073 176.300 0.015 0.000 1.026 262 R CA -0.660 55.409 56.100 -0.051 0.000 1.087 262 R CB 1.845 32.160 30.300 0.026 0.000 1.132 262 R HN 0.532 nan 8.270 nan 0.000 0.531 263 V N 2.192 122.137 119.914 0.053 0.000 2.610 263 V HA 0.246 4.366 4.120 -0.000 0.000 0.298 263 V C -1.038 175.136 176.094 0.134 0.000 1.067 263 V CA -0.894 61.477 62.300 0.119 0.000 0.894 263 V CB 1.914 33.769 31.823 0.053 0.000 1.015 263 V HN 0.676 nan 8.190 nan 0.000 0.432 264 K N 4.358 124.876 120.400 0.197 0.000 2.274 264 K HA 0.692 5.012 4.320 -0.000 0.000 0.262 264 K C -0.932 175.806 176.600 0.231 0.000 0.961 264 K CA -0.760 55.593 56.287 0.109 0.000 0.833 264 K CB 1.619 34.067 32.500 -0.088 0.000 1.102 264 K HN 0.751 nan 8.250 nan 0.000 0.436 265 H N 1.455 120.588 119.070 0.105 0.000 3.099 265 H HA 0.010 4.566 4.556 0.000 0.000 0.342 265 H C 0.606 175.996 175.328 0.103 0.000 1.054 265 H CA -0.230 55.901 56.048 0.137 0.000 1.328 265 H CB 1.715 31.620 29.762 0.239 0.000 1.876 265 H HN 0.671 nan 8.280 nan 0.000 0.495 266 S N 2.812 118.378 115.700 -0.224 0.000 2.422 266 S HA -0.327 4.143 4.470 -0.000 0.000 0.241 266 S C 2.075 176.777 174.600 0.169 0.000 1.076 266 S CA 2.239 60.404 58.200 -0.059 0.000 1.066 266 S CB -0.730 62.378 63.200 -0.153 0.000 0.890 266 S HN 0.681 nan 8.310 nan 0.000 0.465 267 S N 1.667 117.681 115.700 0.524 0.000 2.419 267 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 267 S C 0.881 175.618 174.600 0.228 0.000 1.019 267 S CA 0.661 59.095 58.200 0.391 0.000 0.982 267 S CB -0.811 62.616 63.200 0.379 0.000 0.789 267 S HN 0.372 nan 8.310 nan 0.000 0.490 268 L N 3.152 124.508 121.223 0.222 0.000 2.416 268 L HA 0.276 4.616 4.340 -0.000 0.000 0.243 268 L C 1.389 178.311 176.870 0.087 0.000 1.373 268 L CA -0.030 54.889 54.840 0.131 0.000 1.227 268 L CB -1.355 40.776 42.059 0.120 0.000 1.428 268 L HN 0.309 nan 8.230 nan 0.000 0.425 269 E N 0.789 121.036 120.200 0.078 0.000 2.246 269 E HA -0.329 4.021 4.350 -0.000 0.000 0.232 269 E C 1.683 178.303 176.600 0.034 0.000 1.087 269 E CA 1.734 58.165 56.400 0.051 0.000 0.964 269 E CB -0.165 29.561 29.700 0.042 0.000 0.827 269 E HN 0.772 nan 8.360 nan 0.000 0.476 270 G N 0.094 108.915 108.800 0.034 0.000 2.830 270 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.172 270 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.172 270 G C 0.491 175.403 174.900 0.019 0.000 1.782 270 G CA 0.153 45.267 45.100 0.023 0.000 0.900 270 G HN 0.213 nan 8.290 nan 0.000 0.389 271 Q N -1.198 118.613 119.800 0.019 0.000 2.873 271 Q HA 0.295 4.635 4.340 -0.000 0.000 0.297 271 Q C -0.612 175.401 176.000 0.021 0.000 1.064 271 Q CA -0.904 54.904 55.803 0.008 0.000 0.816 271 Q CB 1.346 30.080 28.738 -0.007 0.000 1.481 271 Q HN 0.452 nan 8.270 nan 0.000 0.488 272 D N 0.301 120.702 120.400 0.002 0.000 2.111 272 D HA -0.011 4.629 4.640 -0.000 0.000 0.232 272 D C -0.256 176.062 176.300 0.030 0.000 1.380 272 D CA 0.978 54.985 54.000 0.012 0.000 0.916 272 D CB 0.284 41.065 40.800 -0.031 0.000 1.377 272 D HN 0.398 nan 8.370 nan 0.000 0.536 273 I N 0.290 120.878 120.570 0.030 0.000 2.534 273 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 273 I C -0.907 175.218 176.117 0.014 0.000 1.094 273 I CA -0.711 60.612 61.300 0.039 0.000 1.055 273 I CB 2.209 40.239 38.000 0.049 0.000 1.225 273 I HN -0.015 nan 8.210 nan 0.000 0.435 274 V N 8.223 128.151 119.914 0.023 0.000 2.435 274 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 274 V C -0.795 175.317 176.094 0.030 0.000 1.030 274 V CA -0.312 61.960 62.300 -0.046 0.000 0.881 274 V CB 1.806 33.551 31.823 -0.129 0.000 0.983 274 V HN 0.505 nan 8.190 nan 0.000 0.445 275 L N 7.435 128.642 121.223 -0.027 0.000 2.333 275 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 275 L C -1.258 175.688 176.870 0.127 0.000 1.004 275 L CA -0.636 54.277 54.840 0.121 0.000 0.820 275 L CB 1.736 43.842 42.059 0.079 0.000 1.247 275 L HN 0.584 nan 8.230 nan 0.000 0.416 276 Y N 1.786 122.154 120.300 0.114 0.000 2.310 276 Y HA 0.244 4.794 4.550 -0.000 0.000 0.326 276 Y C -0.029 176.019 175.900 0.247 0.000 1.151 276 Y CA -0.457 57.745 58.100 0.171 0.000 1.195 276 Y CB 1.181 39.713 38.460 0.120 0.000 1.210 276 Y HN 0.516 nan 8.280 nan 0.000 0.483 277 W N 2.606 124.080 121.300 0.289 0.000 2.449 277 W HA 0.458 5.118 4.660 -0.000 0.000 0.331 277 W C 0.451 177.083 176.519 0.189 0.000 1.119 277 W CA -0.349 57.141 57.345 0.242 0.000 1.240 277 W CB 1.705 31.334 29.460 0.281 0.000 1.251 277 W HN 0.767 nan 8.180 nan 0.000 0.576 278 G N 2.494 110.988 108.800 -0.510 0.000 2.246 278 G HA2 0.085 4.045 3.960 -0.000 0.000 0.273 278 G HA3 0.085 4.045 3.960 -0.000 0.000 0.273 278 G C -0.108 174.744 174.900 -0.080 0.000 1.055 278 G CA 0.312 45.258 45.100 -0.256 0.000 0.851 278 G HN 1.349 nan 8.290 nan 0.000 0.500 279 G N -1.917 106.823 108.800 -0.098 0.000 2.547 279 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 279 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 279 G C -0.684 174.190 174.900 -0.044 0.000 1.471 279 G CA 0.532 45.606 45.100 -0.043 0.000 0.798 279 G HN 1.266 nan 8.290 nan 0.000 0.504 280 S N -0.181 115.490 115.700 -0.049 0.000 2.411 280 S HA 0.598 5.068 4.470 -0.000 0.000 0.294 280 S C 0.896 175.474 174.600 -0.036 0.000 1.115 280 S CA 0.034 58.212 58.200 -0.037 0.000 1.071 280 S CB -1.146 62.030 63.200 -0.039 0.000 0.967 280 S HN 1.493 nan 8.310 nan 0.000 0.488 281 Y N 0.000 120.301 120.300 0.002 0.000 2.660 281 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 281 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 281 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758